Department of Physics & Astronomy

Sokrates T. Pantelides

William and Nancy McMinn Professor of Physics

Publications:

2010

Ondrej Krivanek, Matthew F. Chisholm, Valeria Nicolosi, T. J. Pennycook, Geprge J. Corbin, Niklas Dellby, Matthew F. Murfitt, Christopher S. Own, Zoltan S. Szilagyi, Mark P. Oxley, S. T. Pantelides, and Stephen J. Pennycook, "Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy", Nature 464, 571-574 (2010).

Timothy J. Pennycook, Matthew J. Beck, Kalman Varga, Maria Varela, Stephen J. Pennycook, and S. T. Pantelides, "Origin of colossal ionic conductivity in oxide multilayers: interface induced sublattice disorder", Phys. Rev. Lett. 104, 115901 (2010).

N. Jiang, NY. Y. Zhang, Q. Liu, Z. H. Cheng, Z. T. Deng, S. X. Du, H. –J. Gao, M. J. Beck and S. T. Pantelides" Diffusivity control in molecule-on-metal systems using electric fields", Nano Lett. 10, 1184-1188 (2010).

T. Roy, Y. S. Puzyrev, B. R. Tuttle, D. M. Fleetwood, R. D. Schrimpf, D. F. Brown, U. K. Mishra, and S. T. Pantelides, "Electrical-stress-induced degradation in AlGaN/GaN high electron mobility transistors grown under gallium-rich, nitrogen-rich, and ammonia-rich conditions", Appl. Phys. Lett. 96, 133503 (2010).

Y. S. Puzyrev, B. R. Tuttle, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides," Theory of hot-carrier-induced phenomena in GaN high-electron-mobility transistors, Appl. Phys. Lett. 96, 053505 (2010).

. Qi, J. A. Yan, JH. Park, A. Steigerwald, Y. Xu, S. N. Gilbert, X. Liu, J. K. Furdyna, S. T. Pantelides, and N. Tolk," Mechanical and electronic properties of ferromagnetic Ga1-xMnxAs using ultrafast coherent acoustic phonons", Phys. Rev. B 81, 115208 (20100.

L. Tsetseris, S. Logothetidis, and S. T. Pantelides," Atomic-scale mechanisms for diffusion of impurities in transition-metal nitrides", Surf. And Coatings Techn. 204, 2089-2094 (2010).

 

2009

L. Tsetseris, S. Logothetidis, and S. T. Pantelides, "Migration of species in a prototype diffusion barrier: Cu, O and H in TiN", Appl. Phys. Lett. 94, 161903 (2009).

O. D. Restrepo, K. Varga, and S. T. Pantelides, "First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering", Appl. Phys. Lett. 94, 212103 (2009).

J. C.Idrobo, M. P. Oxley, M. P., W. Walkosz, R. F. Klie, S. Ogut, B. Mikijelj, S. J. Pennycook, and S. T. Pantelides, "Identification and lattice location of oxygen impurities in alpha-Si3N4", Appl. Phys. Lett. 95, 164101, (2009).

J. Tao, D. Niebieskikwiat, M. Varela, W. Luo, M. Schofield, Y. Zhu, M. B. Salamon, J. M. Zuo, S. T. Pantelides, and S. J. Pennycook, "Direct imaging of nanoscale phase separation in La0.55Ca0.45MnO3: relationship to colossal magnetoresistance", Phys. Rev. Lett. (2009).

S. L. Teich-McGoldrick, M. Bellanger, M. Caussanel,L. Tsetseris, S. T. Pantelides, S. C. Glotzer, and R. D.Schrimpf, "Design considerations for CdTe nanotetrapods as electronic devices", Nano Lett. 9, 3683-3688 (2009).

X. –G.Zhang, and S.T.Pantelides, "Screening in nanowires and nanocontacts: field emission, adhesion force, and contact resistance", Nano Lett. 9, 4306-4310 (2009).

L. tesetseris and S. T. Pantelides, "Morphology and defect properties of the Ge-GeO2 interface", Appl. Phys. Let. 95, 262107, (2009).

B. R. Tuttle and S. T. Pantelides,"Vacancy-related defects amd the E-delta center in amorphous calculations", Phys. Rev. B. 79,         115206 (2009) .

J. C. Idrobo, A. Halabica, R. H. Magruder, R. F. Haglund, S. J. Pennycook, and S. T. Pantelides, "Universal optical response of Si-Si bonds and its evolution from nanoparticles to bulk crystals", Phys. Rev. B 79, 125322 (2009).

W. D. Luo, M. Varela, J. Tao, S. J. Pennycook, and S. T. Pantelides, "Electronic and crystal-field effects in the fine structure of electron energy-loss spectra of manganites", Phys. Rev. B 79, 052405 (2009).

J. Q. Lu, X. G. Xhang, and S. T. Pantelides, "Standing spin waves excited optically across an indirect gap in short graphene nanoribbons", Phys. Rev. B 79, 073408 (2009).

M. Varela, M. P. Oxley, W. Luo, J. Tao, M. Watanabe, A. R. Lupini, S. T. Pantelides, and S. J. Pennycook,"Atomic-resolution imaging pf oxidation states in manganites", Phys. Rev. B 79, 085117 (2009).

M. J. Beck and S. T. Pantelides,"Origin of preferential sputtering in a-SiO2 during ion beam synthesis of nanocrystals", Phys. Rev. B 79, 033203 (2009).

B. R. Tuttle and S. T. Pantelides, "Vacancy-related defects and the E′d center in amorphous silicon dioxide: Density functional calculations", Phys. Rev. B 79, 115206 (2009).

J. C. Idrobo, A. Halabica, R. H. Magruder, R. F. haglund, and S. T. Pantelides, "Universal optical response of Si-Si bonds and its evolution from nanoparticles to bulk crystals", Phys. Rev. B 79, 125322 (2009).

A. Halabica, A., S. T. Pantelides, R. F. Haglund, Jr., R. H. Magruder, and A. Meldrum, "Excitation and detection of surface acoustic phonon modes in Au/Al2O3 multilayers", Phys. Rev. B 80, 165422, (2009).

L. Tsetseris and S. T. Pantelides,"Adsorbate-induced defect formation and annililation on graphene and single-walled carbon nanotubes", J. Phys. Chem. B 113, 941-944 (2009).

L. Tsetseris and S. T. Pantelides, "Modification of the electronic properties of rubrene crystals by water and oxygen-related species", Organic Electronics 10, 333-340 (2009).

L. Tsetseris and S. T. Pantelides, "Adatom complexes and self-healing mechanisms on graphene and single-wall carbon nanotubes", Carbon 47, 901-908 (2009).

L. Tsetseris and S. T. Pantelides,"First-principles studies on organic electronic materials", Eur. Phys. J-Appl. Phys. 46, 12511 (2009).

D.M. Fleetwood, Daniel M., Ronald D. Schrimpf, S. T. Pantelides, Ronald L.Pease, G. W. Dunham,  "Electron capture, hydrogen Release, and enhanced gain degradation in linear bipolar devices", IEEE Trans. Nucl. Sci. 55, 2986-2991, part 1, (2009).

David R. Hughart, Ronald D. Schrimpf, D. M. Fleetwood, X. Jie Chen, Hugh J. Barnaby, Keith E.Holbert, Ronald L.Pease,  Dale G. Platteter, Blair R. Tuttle, and S. T. Pantelides, "The effects of aging and hydrogen on the radiation response of gated lateral PNP bipolar transistors", IEEE Trans. Nucl. Sci. 56, 3361-3366 (2009).

Rajan Arora, John Rozen, D. M. Fleetwood, Kenneth F. Galloway, C. XuznZhang, Josheng Han, Sima Dimitrijev, Fred Kong, Leonard C. Feldman, S. T. Pantelides, and Ronald D. Schrimpf, "Charge trapping properties of 3C-and 4H-SiC MOS capacitors with nitrided gate oxides", IEEE Trans. Nucl. Sci. 56, 3185-3191 (2009).

M. J. Beck, Y. S. Puzyrev, N. Sergueev, K. Varga, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides, "The role of atomic displacements in ion-induced dielectric breakdown", IEEE Trans. Nucl. Sci. 56, 3210-3217 part 1 (2009)

S. J. Pennycook, M. F. Chisholm, M. F.), A. R. Lupini, M. Varela, A. Y. Borisevich, M. P. Oxley, W. D. Luo, K. van Benthem, S.  –H. Oh, D. L. Sales, S. I. Molina,J. Barriocanal, C. Leon, J. Santamaria, J., S. N. Rashkeev, and S. T. Pantelides, "Aberration-corrected scanning transmission electron microscopy: from atomic imaging and analysis to solving energy problems", Phil. Trans. Royal Soc. A-Math. Phys. and Eng. Sci. 367, 3709-3733, (2009).

 

2008

R. Hatcher, M. Beck, A. Tackett, and S. T. Pantelides, "Dynamical effects in the interaction of ion beams with solids",  Phys. Rev. Lett. 100, 103201 (2008).

I. G. Batyrev, B. Tuttle, D. M. Fleetwood, R. D. Schrimpf, L. Tsetseris, and S. T. Pantelides, "Reactions of water molecules in silica-based network glasses", Phys. Rev. Lett. 100, 105503 (2008).

B. R. Tuttle, S. T. Pantelides, comment on "Theory of defect levels and the ‘Band Gap Problem’ in silicon", Phys. Rev. Lett. 101, 089701 (2008).

M. J. Beck, R. D. Schrimpf, D. M. Fleetwood,  S. T. Pantelides, "Disorder-recrystallization effects in low-energy beam-solid interactions", Phys. Rev. Lett., 100, 185502 (2008).

Luo W., Pennycook, S. J., and Pantelides, S. T., "Magnetic ‘dead’ layer at a complex oxide surface", Phys. Rev. Lett., 101, 247204 (2008).

J. Rozen, J. Dhar, S. K. Dixit, V. V. Afanas’ev, F. O. Roberts, H. L. Dang, S. Wang, S. T. Pantelides, J. R. Williams, and L. C. Feldman, "Increase in oxide hole trap density associated with nitrogen incorporation at the SiO2/SiC interface", J. Appl. Phys. 103, 124513 (2008).

S. H. Oh, K. van Benthem, S. I. Molina, A. Y. Borisevich, W. Luo,  P. Werner, N. D. Zakharov, S. T. Pantelides, and S. J. Pennycook, "Point defect configurations of supersaturated Au atoms inside Si nanowires," Nano Lett. 8, 1016-1019 (2008).

A. G. Marinopoulos, K. van Benthem, S. N. Rashkeev, S. J. Pennycook, and S. T. Pantelides, "Impurity segregation and ordering in Si-SiO2-HfO2 structures", Phys. Rev. B 77, 195317 (2008).

L. Tsetseris, and S. T. Pantelides, "Large impurity effects in rubrene crystals: first-principles calculations", Phys. Rev. B 78, 115205 (2008).

L. Tsetseris, N. Kalfagiannis, S. Logothetidis, and S. T. Pantelides, "Trapping and release of impurities in TiN: a first-principles study", Phys. Rev. B 78, 094111 (2008).

K. G. Roberts, M. Varela, S. Rashkeev, S. T. Pantelides, S. J. Pennycook, and K. M. Krishnan, "Defect-mediated ferromagnetism in insulating Co-doped anatase TiO2 thin films", Phys. Rev. B 78, 014409 (2008).

A. Halabica, J. C. Idrobo, S. T. Pantelides, R. H. Magruder, S. J. Pennycook, R. F. Haglind, "Pulsed infrared laser annealing of gold nanopaticles embedded in a Si matrix", Journ. Appl. Phys., 103, 083545 (2008).

L. Tsetseris, N. Kalfagiannis, S. Logothetidis, and S. T. Pantelides, "Structure and interaction of point defects in transition-metal nitrides", Phys. Rev. B 76, 224107 (2008).

R. D. Schrimpf, K. M. Warren, D. R. Ball, R. A. Weller, R. A. Reed, D. M. Fleetwood, L. W. Massengill, M. H. Mendenhall, S. N. Rashkkev, S. T. Pantelides, and M. A. Alles, "Muti-scale simulation of radiation effects in electronic devices", IEEE Trans. Nucl. Sci. 55, 1891-1092 (2008).

I. G. Batyrev, D. M. Fleetwod, R. D. Schrimpf, and S. T. Pantelides, "The role of water in the radiation response of wet and dry oxides", IEEE Trans. Nucl. Sci. 55, 2085-2089 (2008).

M. J. Beck, R. Hatcher, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides, "Quantum mechanical description of displacement damage formation", IEEE Trans. Nucl. Sci. 54, 1906-1912 (2008).

D. M. Fleetwood, R. D. Schrimpf, S. T. Pantelides, R. L. Pease, and G. W. Dunham , "The electron capture, hydrogen release, and enhanced gain degradation in linear bipolar devices", IEEE Trans. Nucl. Science 55, 2986-2991 (2008).

M. J. Beck, B. R. Tuttle, R. D. Schrimpf, D. M. Fleetwood and  S. T. Pantelides, "Atomic displacement effects in single-event gap rupture", IEEE Tans. Nucl. Sci. 55, 3025-3031 (2008).

X. J. Chen, H. J. Barnaby, B. Vertneire, K. E. Holbert, D. Wright, R. L. Pease, R. D. Schrimpf, D. M. Fleetwood, S. T. Pantelides, M. R. Shaneyfelt, and P. Adell, "Post-irradiation annealing mechanisms of defects generated in hydrogenated bipolar oxides", IEEE Trans. Nucl. Sci. 55, 3032-3038 (2008).

I. G. Batyrev, D. Hughart, R. Durand, M. Bounasser, B. R. Tuttle, D. M. Fleetwood, R. D. Schrimpf, S. N. Rashkeev, G. W.  Dunham, M. E. Law, and S. T.  Pantelides, "Effects of hydrogen on the radiation response of bipolar transistors: experiment and modeling", IEEE Trans. Nucl. Sci. 55, 3039-3045 (2008).

J. R. Schwank, M. R. Shaneyfelt, A. Dasguota,  S. A. Francis, X. J. Zhou, D. M. Fleetwood, R. D. Schrimpf, S. T. Pantelides, J. A. Felix, P. E. Dodd, V. Ferlet-Cavrois, P. Paillet, S. M.Dalton , S. E. Swanson., G. L. Hash, S. M. Thornberg., J. M. Hochrein, and G. K. Lum,"Effects of moisture and hydrogen exposure on radiation-induced MOS device degradation and its implications for long-term aging", IEEE Trans. Nucl. Sci. 55, 3206-3215 (2008).

L. Tsetseris, X. J. Zhou, D. M. Fleetwod, R. D. Schrimpf, and S. T. Pantelides, "Hydrogen-related instabilities in MOS devices under bias temperature stress", IEEE Trans. Dev. Mat. Reliab. 7, 502-508 (2008).

S. J. Pennycook, K. van Benthem, M. P Oxley, S. N. Rashkeev, and S. T. Pantelides, "From 3-D imaging of atoms to macroscopic device properties", Microsc. and Microanal. 13, 82-83 (2008).

M. Varela, M. P. Oxley, K. G. Roberts, J. Garcia-Barriocanal, A. R. Lupini, S. N. Rashkeev, C. Leon, K. M. Krishnan, J. Santamaria, S. T. Pantelides, and S. J. Pennycook, "Spectroscopic imaging of oxide interfaces with aberration corrected probes", Microsc. and Microanal. 13, 142-143 (2008).

S. T. Pantelides, Z.-Y. Lu, C. Nicklaw, T. Bakos, and S. N. Rashkeev, "The E’ center and oxygen vacancies in SiO2", J. Non-Cryst. Solids, 354, 217-223 (2008).

S. J. Pennycook, M. F. Chislom, A. R. Lupini, M. Varela, K.  van Benthem, A. Y. Borisevich, M. P. Oxley, W. Luo, and S. T. Pantelides, "Materials applications of aberration-corrected scanning transmission electron microscopy", Adv. Imag. Elect. Phys. 153, 327 (2008).

L. Tsetseris and S. T. Pantelides, "Probing the nano-scale with first-principles calculations", Nat. Sci. Engr. B-Adv. Funct. Sol. State Mater. 152, 109-113 (2008).

L. Tsetseris and S. T. Pantelides, "Vacancies, interstitials and their complexes in titanium carbide", Acta Materialia 56, 2864-2871 (2008).

 

 

2007

 

S. Wang, S. Dhar, S. Wang, A. C. Ahyi, A. Franceschetti, J. R. Williams, L. C. Feldman, and S. T. Pantelides, "Bonding at the SiC-SiO2 interface and the effects of nitrogen and hydrogen", Phys. Rev. Lett. 98, 026101 (2007).

K. Varga and S. T. Pantelides, "Quantum transport in molecules and nanotube devices" Phys. Rev. Lett. 98, 076804 (2007). [selected for inclusion in the Virtual Journal of Nanoscale Science & Technology]

W. Luo, A. Francescetti, M. Varela, J. Tao, S. J. Pennycook, and S. T. Pantelides, "Orbital occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3", Phys. Rev. Lett. 99, 036402 (2007).

L. Tsetseris, N. Kalfagiannis, S. Logothetidis, and S. T. Pantelides, "Role of N defects on thermally induced atomic-scale structural changes in transition-metal nitrides", Phys. Rev. Lett. 99, 125503 (2007).

J.-Q. Lu, X.-G. Zhang, and S. T. Pantelides, "Standing Friedel waves: a quantum probe of electronic states in nanoscale devices", Phys. Rev. Lett. 99, 226804 (2007). [selected for inclusion in the Virtual Journal of Nanoscale Science & Technology]

M. Beck, L. Tsetseris, and S. T. Pantelides, "Stability and dynamics of Frenkel pairs in silicon", Phys. Rev. Lett. 99, in press (2007).

W. Luo, S. J. Pennycook, and S. T. Pantelides, "s-electron ferromagnetism in gold and silver nanoclusters", Nano Lett. 7, 3134 (2007).

A. Y. Borisevich, S. Wang, S. N. Rashkeev, M. Glazoff, S. J. Pennycook, and S. T. Pantelides, "Dual nanoparticle/substrate control of catalytic dehydrogenation of alkanes", Adv. Mater. 19, 2129 (2007).

G. Hadjisavvas, L. Tsetseris, and S. T. Pantelides, "The origin of electron mobility enhancement in strained MOSFETs", IEEE Electron Device Lett. 28, 1018 (2007).

Z. H. Qin, D. X. Shi, H. F. Ma, H. J. Gao, A. S. Rao, S. Aditi, S. Wang and S. T. Pantelides, "STM observation and first-principles determination of Ge nanoscale structures on Si(111)" Phys. Rev. B 75, 085313 (2007). [selected for inclusion in the Virtual Journal of Nanoscale Science & Technology]

L. Tsetseris and S. T. Pantelides, "Intercalation of oxygen and water molecules in pentacene crystals: First-principles calculations", Phys. Rev.  B 75, 153202 (2007).

H. F. Ma, Z. H. Qin,  M. C. Xu, D. X. Shi, H. J. Gao. S. Wang, and S. T. Pantelides, "Formation and evolution of a self-organized hierarchy of Ge nanostructures on Si (111)-(7x7): STM observations and first-principle calculations", Phys. Rev. B 75, 165403 (2007).

X. G. Zhang, K. Varga, and S. T. Pantelides, "Generalized Bloch theorem for complex potentials – A powerful application to quantum transport, Phys. Rev. B 76, 035108 (2007).

S. N. Rashkeev, A. R. Lupini, S. H. Overbury, S. J. Pennycook, and S. T.pantelides, "Role of the nanoscale in catalytic CO oxidation by supported Au and Pt nanostructures", Phys. Rev. B 76, 035438 (2007). [selected for inclusion in the Virtual Journal of Nanoscale Science & Technology]

L. Tsetseris, G. Hadjisavvas, and S. T. Pantelides, "First-principles studies of isomerization processes of silicon clusters", Phys. Rev. B 76, 045330 (2007).

L. Tsetseris, N. Kalfagiannis, S. Logothetidis, and S. T. Pantelides, "Structure and interaction of point defects in transition-metal nitrides", Phys. Rev. B 76, 224107 (2007).

J. Rozen, S. Dhar, S. T. Pantelides, L. C. Feldman, S. Wang, J. R. Williams, and V. V. Afanasev, "Suppression of interface state generation upon electron injection in nitrided oxides grgown on 4H-SiC", Appl. Phys. Lett. 91, 153503 (2007). [selected for inclusion in the Virtual Journal of Nanoscale Science & Technology]

A. G. Marinopoulos, I. Batyrev, X. J. Zhou, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides, "Hydrogen shuttling near Hf-defect complexes in Si/SiO2/HfO2 structures", Appl. Phys. Lett. 91, 233503 (2007).

S. N. Rashkeev, K. W. Sohlberg, S. P. Zhuo, and S. T. Pantelides, "Hydrogen-induced initiation of corrosion in aluminum", J. Phys. Chem. C 111, 7175-7178 (2007).

Q. Pu,Y. S. Leng, L. Tsetseris, H. S, Park, S. T. Pantelides and P. T. Cummings, "Molecular dynamics simulations of stretched gold nanowires: The relative utility of different semiempirical potentials", J. Chem. Phys. 126, 144707 (2007).

 

 S. T. Pantelides, G. Hadjisavvas, M. H. Evans, L. Tsetseris, and R. D. Schrimpf, "Atomic-scale simulations of electron mobilities in ultrathin SOI MOSFETs", ECS Trans. 6, 353 (2007).

 

L. Tsetseris, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Hydrogen effects in MOS devices", Microelectr. Engin. 84, 2344 (2007).

 

S. T. Pantelides, L. Tsetseris, S. N. Rashkeev, X. J. Zhou, D. M. Fleetwood, and R. D. Schrimpf, "Hydrogen in MOSFETs – a primary agent of reliability issues", Microelectr. Reliab. 47, 903 (2007).

 

M. Caussanel, R. D. Schrimpf, L. Tsetseris, M. H. Evans, and S. T. Pantelides, "Engineering model of a biased metal-molecule-

metal junction", J. Comput. Electronics, 6, 425- 430 (2007).

     

 D. M. Fleetwood, M. P. Rodgers, L. Tsetseris, X. J. Zhou, I. Batyrev, S. Wang, R. D. Schrimpf, and S. T. Pantelides, "Effects of device aging in microelectronics radiation response and relaibility", Microelectr. Reliab. 47, 1075 (2007).

 

D. K. Chen, R. D. Schrimpf, D. M. Fleetwood, K. F. Galloway, S. T. Pantelides, A. Dimouls, G. Mavrou, A. Sotiropoulos, and Y. Panayiotatos, "Total-dose response of Ge MOS capacitors with HfO2/DyO2 gate stacks", IEEE Trans. Nuc. Sci. 54, 971 (2007).

M. Beck, R. Hatcher, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides, "Quantum Mechanical Description of Displacement Damage Formation", IEEE Trans. Nucl. Sci. 54, 1906-1912 (2007).

L. Tsetseris, X. J. Zhou, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Hydrogen-related instabilities in MOS devices under bias-temperature stress", IEEE Trans. Device Reliab., 4, 502-508 (2007).

I.G. Batyrev, D.M. Fleetwood, R.D. Schrimpf and S.T. Pantelides "The role of water in the radiation response of wet and dry oxides", IEEE Trans. Nucl. Sci. in press (2007).

S. Dixit, X. J. Zjou, R. D. Schrimpf, D. M. Fleetwood, S. T. Pantelides, G. Bersuker, R. Choi, and L. C. Feldman, "Radiation-induced charge trapping in ultrathin HfO2-based MOSFETs", IEEE Trans. Nucl. Sci. (2007).

M. Caussanel, A. Canals, S. K. Dixit, M. J. Beck, A. D. Touboul, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides, "Doping-type Dependence of Damage in Silicon Diodes Exposed to X-ray, Proton, and He+ Irradiations", IEEE Trans. Nucl. Sci. 54, 1925-1930 (2007).

 

2006

 S. X. Du, H .J. Gao, C. Seidel, L. Tsetseris, W. Ji, H. Kopf, L. F. Chi, H. Fuchs, S. J. Pennycook and S. T. Pantelides, "Selective nontemplated adsorption of organic molecules on nanofacets and the role of bonding patterns", Phys. Rev. Lett. 97, 156105 (2006). [selected for inclusion in the Journal of Nanoscale Science & Technology]

 

L. Tsetseris and S. T. Pantelides, "Oxygen migration, agglomeration, and trapping: Key factors for the morphology of the Si-Si02 interface", Phys. Rev. Lett. 9, 116101 (2006).

 

L. Tsetseris and S. T. Pantelides, "Encapsulation of floating carbon nanotubes in SiO2", Phys. Rev. Lett. 97, 266805 (2006). [selected for inclusion in the Virtual Journal of Nanscale Science & Technology

 

L. Tsetseris and S. T .Pantelides, "Reactions of excess hydrogen at a Si (111) with H termination: first principles calculations", Phys. Rev. B 74, 113301 (2006).

 

J.-Q. Lu, X.-G. Zhang, and S. T. Pantelides, "Tunable spin Hall effect by Stern-Gerlach diffraction", Phys. Rev. B 74, 245319 (2006). [seelcted for inclusion in the Virtual Journal of Nanoscale Science & Technology]

 

L. Tsetseris, S. Wang, and S. T. Pantelides, "Thermal donor formation processes in silicon and the catalytic role of hydrogen", Appl. Phys. Lett. 88, 051916 (2006).

 

X. G. Zhang, Z. Y. Lu, and S. T. Pantelides, "First-principles theory of tunneling currents in metal-oxide-semicondcutor structures", Appl. Phys. Lett. 89, 032112 (2006).

 

K. Varga and S. T. Pantelides, "Lagrange-functions approach to real-space order-N electronic-structure calculations", Physica Stat Solidi B 243, 1110 (2006).

 

M. J. Beck, L. Tsetseris, M. Caussanel, R. D. Schrimpf, D. M. Fleetwood, and S. T. Pantelides, "Atomic-scale mechanisms for low-NIEL dopant-type dependent damage in Si", IEEE Trans. Nuc. Sci. 53, 3621 (2006).

 

I. Batyrev, M. P. Rodgers, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Effects of water on the aging and radiation response of MOS devices", IEEE Trans. Nuc. Sci. 53, 3629 (2006).

 

X. J. Zhou, D. M. fleetwood, L. Tsetseris, R. D. Schrimpf, and S. T. Pantelides, "Effects of switched-bias annealing on charge-trapping in HfO2 gate dielectrics", IEEE Trans. Nuc. Sci. 53, 3636 (2006).

 

S. K. Dixit, S. Dhar, J. Rozen, S. Wang, R. D. Schrimpf, D. M. Fleetwood, S. T. Pantelides, J. R. Williams, and L. C. Feldman, "Total-dose radiation response of nitrided and non-nitrided SiO2/4H-SiC MOS capacitors", IEEE Trans. Nuc. Sci. 53, 3687 (2006).

 

S. T. Pantelides, S. Wang, A. Franceschetti, R. Buczko, M. Di Ventra, S. Rashkeev, L. C. Feldman, S. Dhar, K. McDonald, R. A. Weller, R. D. Schrimpf, D. M. Fleetwood, X. J. Zhou, J. R. Williams, C. C. Tin, G. Y. Chung, T. Isaacs-Smith, S. R. Wang, S. J. Pennycook, G. Duscher, K. Van Benthem, and L. M. Porter, "Silicon carbide and related materials 2005", Materials Science Forum, 935 (2006).

2005

L. Tsetseris, X. J. Zhou, D. M. Fleetwood, R. D. Schrimpf, and S.T. Pantelides, "Physical mechanisms of negative-bias temperature instability", submitted.

L. Tsetseris and S. T. Pantelides, "Hydrogenation/deuteration of the Si-SiO2 interface: atomic-scale mechanisms and limitations", Appl. Phys. Lett. 86, (2005), to appear.

S. Dhar, S. Wang, J. R.. Williams, S. T. Pantelides, and L. C. Feldman, "Interface Passivation for Silicon Dioxide Layers on Silicon Carbide", MRS, Vol. 30, (2005).

2004

L. Tsetseris and S. T. Pantelides, "Migration, incorporation, and passivation reactions of molecular hydrogen at the Si-SiO2 interface", Phys. Rev. B 70, 245320 (2004).

L. Tsetseris, X. J. Zhou, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Dual Role of Fluorine at the Si-SiO2 interface", Appl. Phys. Lett. 85, 4950 (2004).

X. J. Zhou, L. Tsetseris, S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, S. T. Pantelides, J. A. Felix, E. P. Gusev, and C. D. Emic, "Negative bias-temperature instabilities in metal-oxide-silicon devices with SiO2 and SiOxNy/HfO2 gate dielectrics", Appl. Phys. Lett. 84, 4394 (2004).

L. Tsetseris, X. J. Zhou, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Hole-enhanced reactions of water at the Si-SiO2 interface", Mat. Res. Soc. Proc. 786, 171 (2004).

S.W. Wang, A.Y. Borisevich, S.N. Rashkeev, M.V. Glazoff, K. Sohlberg, S.J. Pennycook, S.T. Pantelides, "Dopants adsorbed as single atoms prevent degradation of catalysts" Nature Mater 3,143-146 (2004)

X. Zhou, L. Tsetseris, S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Negative Bias-Temperature Instabilities in Metal-Oxide-Silicon Devices with SiO2 and SiOxNy/HfO2 Gate Dielectrics", Appl. Phys. Lett. in press

T. Bakos, S. N. Rashkeev, and S. T. Pantelides, "H2O and O2 molecules in amorphous SiO2 - Defect formation and annihilation mechanisms", Phys. Rev. B, in press.

T. Bakos, S. N. Rashkeev, and S. T. Pantelides, "Optically active defects in SiO2: The nonbridging oxygen center and the interstitial OH molecule", Phys. Rev. B, in press.

K. Varga, Z. Zhang, and S. T. Pantelides, "'Lagrange functions' - a family of powerful basis sets for order-N real-space electronic structure calculations" submitted to Phys. Rev. Lett.

2003

Z. Y. Lu, C. J. Nicklaw, D. M. Fleetwood, R. D. Schrimpf, S. T. Pantelides, "Structure, properties, and dynamics of oxygen vacancies in amorphous SiO2", Phys. Rev. Lett. 91, 039901 (2003).

X. Fan, R. Buczko, A. A. Puretzky, D. B. Geohegan, J. Y. Howe, S. T. Pantelides, and S. J. Pennycook, "Nucleation of Single-Walled Carbon Nanotubes", Phys. Rev. Lett. 90, 145501 (2003).

T. Bakos, S.N. Rashkeev, S.T. Pantelides, "Role of electronic versus atomic relaxations in Stokes shifts at defects in solids" Phys Rev Lett 91 (22): Art. No. 226402 (2003)

S.N. Rashkeev, D.M. Fleetwood, R.D. Schrimpf, S.T. Pantelides, "Radiation-induced acceptor deactivation in bipolar devices: Effects of electric field" Appl Phys Lett 83 (22): 4646-4648 (2003)

A. Franceschetti and S. T. Pantelides, "Excited-state relaxations and Franck-Condon shift in Si quantum dots", Phys. Rev. B 68, 033313 (2003).

Z. Marka, R. Pasternak, S. N. Rashkeev, Y. Jiang, S. T. Pantelides, N. H. Tolk, P. K. Roy, and J. Kozub, "Band Offsets Measured by Internal Photoemission-Induced Second-Harmonic Generation",
Phys. Rev. B 67, 045302 (2003).

S. N. Rashkeev, K. Sohlberg, M. V. Glazoff, J. Novak, S. J. Pennycook, and S. T. Pantelides, "Transition Metal Atoms on Different Alumina Phases: The Role of Subsurface Sites on Catalytic Activity", Phys. Rev. B 67, 115414 (2003).

Z.Marka, R.Pasternak, R.G.Albridge, S.N.Rashkeev, S.T.Pantelides, N.H.Tolk, B.K.Choi, D.M.Fleetwood, and R.D. Schrimpf, "Two Color Optical Technique for Characterization of Radiation Induced Leakage Current in SiO2", J. Appl. Phys., 93, 1865 (2003).

K. McDonald, R. A. Weller, S. T. Pantelides, L. C. Feldman, G. Y. Chung, C. C. Tin, and J. R. Williams, "Characterization and Modeling of the Nitrogen Passivation of Interface Traps in SiO2/4H-SiC", J. Appl. Phys. 93, 2719 (2003).

2002

Zhong-Yi Lu, C. J. Nicklaw, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, Structure, Properties, and Dynamics of Oxygen Vacancies in Amorphous SiO2 , Phys. Rev. Lett. 89, 285505 (2002). abstract

S.-H. Cai, S. N. Rashkeev, S. T. Pantelides and K. Sohlberg, "Atomic Scale Mechanism of the Transformation of gamma-Alumina to theta-Alumina",
Phy. Rev. Lett, 89, 235501 (2002). abstract

J. Wu, E. G. Wang, K. Varga, B. G. Liu, S. T. Pantelides, Z. Y. Zhang, "Island Shape Selection in Pt(111) Submonolayer Homoepitaxy with or without CO as an Adsorbate",
Phys. Rev. Lett. 89, 146103 (2002). abstract

L. G. Wang, S. J. Pennycook, and S. T. Pantelides, "The Role of the Nanoscale in Surface Reactions: CO2 on CdSe",
Phys. Rev. Lett. 89, 075506 (2002). abstract

M. Di Ventra, S. T. Pantelides, and N. D. Lang, "Current-Induced Forces in Molecular Wires",
Phys. Rev. Lett. 88, 046801(2002). abstract

T. Bakos, S. N. Rashkeev, and S. T. Pantelides, "Reactions of Water in Amorphous SiO2",
Phys. Rev. Lett.88, 055508 (2002). abstract

Y. -S. Su and S. T. Pantelides, "Diffusion Mechanism of Hydrogen in Amorphous Silicon - Ab initio Molecular Dynamics Simulation", Phys. Rev. Lett., 88, 165503 (2002). abstract

S. N. Rashkeev, M. Di Ventra, and S. T. Pantelides, "Transport in Molecular Transistors: Symmetry Effects and Nonlinearities",
Phys. Rev. B, 66, 033301 (2002) abstract ; Virt. Jour. Nano. And Tech. 6, N5 (2002).

Y. D. Glinka, W. Wang, S. K. Singh, Z. Marka, S. N. Rashkeev, Y. Shirokaya, R. Albridge, S. T. Pantelides, N. H. Tolk, G. Lucovsky, "Characterization of Charge-carrier Dynamics in Thin Oxide Layers on Silicon by Second Harmonic Generation",
Phys. Rev. B., 65, 3103 (2002). abstract

2001

S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf, and S. T. Pantelides, "Defect Generation by Hydrogen at the Si-SiO2 Interface",
Phys. Rev. Lett. 87, 5506 (2001). abstract

S. Wang, M. Di Ventra, S. G. Kim, and S. T. Pantelides, "Atomic-scale Dynamics of the Formation and Dissolution of Carbon Clusters in SiO2",
Phys Rev. Lett., 86, 5946, (2001). abstract

Y. Yan, S. B. Zhang, and S. T. Pantelides, "Control of Doping by Impurity Chemical Potentials: Predictions for p-Type ZnO", Phys. Rev. Lett. 86, 5723 (2001). abstract

M. Kim, G. Duscher, N. D. Browning, K. Sohlberg, S. T. Pantelides, and S. J. Pennycook, "Non-Stoichiometry and the Electrical Activity of Grain Boundaries in SRTIO3,"
Phys. Rev. Lett., 86, 4056 (2001). abstract

M. Di Ventra, S.-G. Kim, S. T. Pantelides and N. D. Lang, "Temperature Effects on the Transport Properties of Molecules",
Phys. Rev. Lett. 86, 288 (2001). abstract

S. T. Pantelides, M. Di Ventra and N. D. Lang, "Molecular Electronics by the Numbers", Physica B 296, 72 (2001).abstract

S. N. Rashkeev, M. Di Ventra, and S. T. Pantelides, "Hydrogen Passivation and Activation of Oxygen Complexes in Silicon",
Appl. Phys. Lett. 78, 1571 (2001). abstract

2000

R. Buczko, G. Duscher, S. J. Pennycook, and S. T. Pantelides, "Excitonic Effects in Core-Excitation Spectra of Semiconductors", Phys. Rev. Lett. 85, 2168 (2000). abstract

X. Fan, E. C. Dickey, P. C. Ecklund, K. A. Williams, L. Grigorian, R. Buczko, S. T. Pantelides and S. J. Pennycook, "Atomic Arrangement of Iodine Atoms Inside Single-Walled Carbon Nanotubes",
Phys. Rev. Lett. 84, 4621 (2000). abstract

M. Di Ventra, S. T. Pantelides, and N. D. Lang, "First-Principles Calculation of Transport Properties of a Molecular Device",
Phys. Rev. Lett. 84, 979 (2000). abstract

R. Buczko, S. J. Pennycook, S. T. Pantelides, "Bonding Arrangments at the Si-SiO2 and SiC-SiO2 Interfaces and the Origin of Their Contrasting Properties",
Phys. Rev. Lett. 84, 943 (2000). abstract

G. Chung, C. C. Tin, J.R. Williams, K. McDonald, M. Di Ventra, R. A. Weller, R. K. Chanana, S. T. Pantelides and L. C. Feldman, "Effects of Anneals in Ammonia on the Interface Trap Density Near the Band Edges in 4H-Silicon Carbide Metal-Oxide-Semiconductor Capacitors", Appl. Phys. Lett., 77, 3601 (2000). abstract

R. K. Chanana, K. McDonald, M. Di Ventra, G. Y. Chung, C. C. Tin, S. T. Pantelides, J. R. Williams, R. A. Weller and L. C. Feldman, "Fowler-Nordheim Hole-tunneling in p-SiC/SiO2 Structures",
Appl. Phys. Lett. 77, 2560 (2000). abstract

M. Di Ventra and S. T. Pantelides, "The Benzene Molecule as a Molecular Resonant-Tunneling Transistor",
Appl. Phys. Lett. 76, 3448 (2000). abstract

G. Y. Chung, C. C. Tin, J. R. Williams, J.K. McDonald, M. Di Ventra, S. T. Pantelides, L. C. Feldman and R. A. Weller, "Effect of Nitric Oxide Annealing on the Interface Trap Densities Near the Band Edges in the 4H Polytype of Silicon Carbide",
Appl. Phys. Lett. 76, 1713 (2000). abstract


 

Recent Invited Talks

2006

S. J. Pennycook, S. T. Pantelides, et al. "Sub-Angstrom Imaging and Spectroscopy by Aberration-Corrected STEM," Australian Conference on Microscopy and Microanalysis, Sydney, Austalia, February 5 – 9, 2006.

 

S. J. Pennycook, S. T. Pantelides, et al. "Atomic-level imaging and properties of stray Hf atoms in Si-SiO2-HfO2 nanocale structures", APS March Meeting 2006.

 

M. Varela, S. T. Pantelides et al. "An atomic-scale view of the structure and electronic properties of manganite thin film and superlattices," APS 2006 March Meeting.

 

"The Role of the Nanoscale in Nanocatalysis", International Conference on Materials, Tlemcen, Algeria, May 2006.

 

S. T. Pantelides et al. "The Role of the Nanoscale in Nanocatalysis", International Conference on Materials, Tlemcen, Algeria, May 2006.

 

D. M. Fleetwood, S. T. Pantelides et al. "Effects of device aging on microelectronics radiation response and reliability," 25th International Conf. Microelectron. (MIEL 2006), Belgrade, Serbia and Montenegro, May 2006.

 

 "Hydrogen in MOSFETs- The Good, the Bad, and the Ugly", International Workshop on Modeling of Reliability Issues, Vienna, Austria, May 2006.

 

S. J. Pennycook, S. T. Pantelides, et al. "Probing Structure/Property Relations in Nanoscale Oxide Films through Aberration Corrected STEM," Europoean Material Research Society Spring Meeting 2006,Nice, France, May 29 – June 2, 2006.

 

 "Atomic-Scale Mechanisms for Radiation-Induced Phenomena", Radiation Effects on Components and Systems Workshop, Athens, Greece, September 2006.

 

 "The E` Center and Oxygen Vacancies in Silica", The XI Conference on the Physics of    Non-Crystalline Solids, Rhodes, Greece, October 2006.

 

2007

 

"Molecules as transistors" Molecular-scale electronics, Advisory Group on Electron Devices, Department of Defense, Washington, DC, April 2007.

 

"First-principles calculations of mobilities in SOI Devices", 211th Electrochemical Society Meeting, Chicago, May 2007.

 

"Roberto Car, Car-Parrinello and beyond", Symposium in honor of R. Car’s 60th birthday, Trieste, Italy, June 2007.

 

"Defects and defect processes at Fi-dielectric interfaces", IBM Workshop on Oxides, Zurich, Switzerland, June 2007.

 

"Transport in Molecules and nanostructrures", International Workshop on nanostructures and nanodevices, Beijing, China, July 2007.

 

"Materials physics using a combination of density-functional theory and atomic-resolution electron microscopy", Electron microscvopy and multiscale modeling (EMMM 2007),  Moscow, Russia, September 2007.

 

"New advances in time-dependent density functional theory and quantum transport", 12th Nanoquanta Workshop on electronic excitations, Aussois, France, September 2007

 

2008

 

"Effects of alternative oxide dielectrics on the Si-SiO2 interface", Materials Research Society Spring Meeting, March 2008.

 

"Quantum transport in molecules and nanostructures", 5th International Worksho on Nanoscience and nanotechnology, Thessaloniki, Greece, July 2008.

 

International Conference on Material Informatics and Density Functional Theory, Oran, Algeria, October 11-13, 2008 (declined).

 

2009

 

"Performance, reliability, radiation effectsm and aging issues in microelectronics – from atomic-scale physics to engineering-level models" Electrochemical Society Meeting, San Francisco, CA, May 2009.

 

"Materials physics using a combination of density functional theory and atomic-resolution electron microscopy", 3rd North-Americ/Greece/Cyprus Conference on Paramagntic ,aterials", Protaras, Cyprus, June 2009.

 

"The SiC-interface: new frontiers", Fourth Annual SiC MOS Workshop, College Park, MD,August, 2009.

 

2010

 

 "Molecular electronics- science, technology and fiction", colloquim at University of Florida, February 4, 2010.

 

APS March Meeting- March 15- 19-Portland, Oregon

"Theory of hot-carrier-induced phenomena in GaN high-electron-mobility transistors"
"Stress-assisted migration of vacancies in GaN HEMTs"
"Atomic-scale compensation phenomena at ferroelectric interfaces"
"Structure and defects at the SiC:SiO
2 interface"
"PAW Calculations for Core Edge Spectroscopy"
"Identification and lattice location of oxygen impurities in
α-Si3 N4 "
"An atomic resolution view at oxidation states in transition metal oxide heterostructures"
"Hybrid density functional theory applied and the role of electron correlations in LCMO"
"Revealing electronic, structural and magnetic phases in NdFeAsO with temperature-dependent   electron energy-loss spectroscopy"         
"Electron Stopping Power Simulated by Time-dependent Density Functional Theory"
"Carbon-Rich Silicon Carbide"
"Ion-induced quantum transport in ultrathin amorphous silicon dioxide films"

 

 "Probing the nanoscale with microscopy & theory", colloquium at University of Minnesota, April 13, 2010.

 

 "Are electron correlations in transition-metal oxides really strong?", Workshop on Physics of Complex Oxides, Santorini, Greece, June 14- 17, 2010.

 

"Explorations in nanoscale magnetism", Third Workshop on Current Trends in Molecular and Nanoscale Magnetism- Orlando, Florida, June  21- 25, 2010.

 

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