Negative oxygen vacancies in HfO2 as charge traps in high-k stacks JL Gavartin, D Muñoz Ramo, AL Shluger, G Bersuker, BH Lee
Applied Physics Letters 89 (8), 2006
372 2006 Trapping, self-trapping and the polaron family AM Stoneham, J Gavartin, AL Shluger, AV Kimmel, DM Ramo, ...
Journal of Physics: Condensed Matter 19 (25), 255208, 2007
291 2007 Spectroscopic properties of oxygen vacancies in monoclinic D Muñoz Ramo, JL Gavartin, AL Shluger, G Bersuker
Physical Review B—Condensed Matter and Materials Physics 75 (20), 205336, 2007
269 2007 The role of nitrogen-related defects in high-k dielectric oxides: Density-functional studies JL Gavartin, AL Shluger, AS Foster, GI Bersuker
Journal of applied physics 97 (5), 2005
201 2005 Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic D Muñoz Ramo, AL Shluger, JL Gavartin, G Bersuker
Physical review letters 99 (15), 155504, 2007
176 2007 Electronic properties of structural defects at the MgO (001) surface PV Sushko, JL Gavartin, AL Shluger
The Journal of Physical Chemistry B 106 (9), 2269-2276, 2002
164 2002 Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study V Milman, A Perlov, K Refson, SJ Clark, J Gavartin, B Winkler
Journal of Physics: Condensed Matter 21 (48), 485404, 2009
152 2009 Predicting Drug Substances Autoxidation P Lienard, J Gavartin, G Boccardi, M Meunier
Pharmaceutical Research 32 (1), 300-310, 2014
120 2014 How will quantum computers provide an industrially relevant computational advantage in quantum chemistry? VE Elfving, BW Broer, M Webber, J Gavartin, MD Halls, KP Lorton, ...
arXiv preprint arXiv:2009.12472, 2020
116 2020 Oxide muonics: II. Modelling the electrical activity of hydrogen in wide-gap and high-permittivity dielectrics SFJ Cox, JL Gavartin, JS Lord, SP Cottrell, JM Gil, HV Alberto, JP Duarte, ...
Journal of Physics: Condensed Matter 18 (3), 1079, 2006
103 2006 Interfacial oxide growth at silicon∕ high-k oxide interfaces: First principles modeling of the Si–HfO2 interface MH Hakala, AS Foster, JL Gavartin, P Havu, MJ Puska, RM Nieminen
Journal of applied physics 100 (4), 2006
71 2006 High-throughput molecular dynamics simulations and validation of thermophysical properties of polymers for various applications MAF Afzal, AR Browning, A Goldberg, MD Halls, JL Gavartin, T Morisato, ...
ACS Applied Polymer Materials 3 (2), 620-630, 2020
66 2020 Lattice relaxation and charge-transfer optical transitions due to self-trapped holes in nonstoichiometric LaMnO3 crystal NN Kovaleva, JL Gavartin, AL Shluger, AV Boris, AM Stoneham
Journal of Experimental and Theoretical Physics 94, 178-190, 2002
61 2002 Ab initio modeling of structure and defects at the HfO2/Si interface JL Gavartin, L Fonseca, G Bersuker, AL Shluger
Microelectronic engineering 80, 412-415, 2005
59 2005 Calculation of adiabatic barriers for cation diffusion in Li2O and LiCl crystals JL Gavartin, CRA Catlow, AL Shluger, AN Varaksin, YN Kolmogorov
Modelling and Simulation in Materials Science and Engineering 1 (1), 29, 1992
49 1992 Oxygen vacancies in cubic ab initio embedded cluster method D Muñoz Ramo, PV Sushko, JL Gavartin, AL Shluger
Physical Review B—Condensed Matter and Materials Physics 78 (23), 235432, 2008
48 2008 Modeling hfo2/sio2/si interface JL Gavartin, AL Shluger
Microelectronic engineering 84 (9-10), 2412-2415, 2007
34 2007 The oxide gate dielectric: do we know all we should? AM Stoneham, JL Gavartin, AL Shluger
Journal of Physics: Condensed Matter 17 (21), S2027, 2005
34 2005 Nano and Giga Challenges in Microelectronics AL Shluger, AS Foster, JL Gavartin, PV Sushko, J Greer, A Korkin, ...
Greer, J, 151, 2003
30 2003 Thermal fluctuations, localization, and self-trapping in a polar crystal: Combined shell-model molecular dynamics and quantum chemical approach JL Gavartin, AL Shluger
Physical Review B 64 (24), 245111, 2001
26 2001 