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Journal of Applied Physics, ISSN 0021-8979, 08/2019, Volume 126, Issue 7, p. 75113
The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally,... 
PSEUDOPOTENTIALS | RELAXATION | PHYSICS, APPLIED
Journal Article
Applied Physics Letters, ISSN 0003-6951, 02/2019, Volume 114, Issue 7, p. 73106
Recently, a novel two-dimensional (2D) metal-free organic material, the C4N3H monolayer, has been proposed and predicted to be a 2D Dirac material with high... 
PSEUDOPOTENTIALS | ANISOTROPY | PHYSICS, APPLIED
Journal Article
Applied Physics Express, ISSN 1882-0778, 04/2015, Volume 8, Issue 4
Using first-principles calculations we demonstrate for the first time that few-layer orthorhombic arsenic possesses a negative Poisson's ratio. For a single... 
PSEUDOPOTENTIALS | PHYSICS, APPLIED
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 04/2017, Volume 121, Issue 14, p. 145701
Germanium is a promising material for next-generation electronic and photonic devices, and engineering ohmic contacts to it can be expected to be a key... 
PSEUDOPOTENTIALS | PHYSICS, APPLIED
Journal Article
Applied Physics Letters, ISSN 0003-6951, 05/2011, Volume 98, Issue 20, p. 202110
The structural and vibrational properties of amorphous germanium oxide (a-GeO2) are investigated using first-principles calculations based on density... 
PSEUDOPOTENTIALS | NEUTRON | PHYSICS, APPLIED | SILICA | GERMANIA
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2010, Volume 133, Issue 17, pp. 174102 - 174102-10
Segmented contracted basis sets for 4d, 5d, 5s, and 6s elements of split (double zeta) valence to quadruple zeta valence quality optimized for Dirac-Fock... 
RELATIVISTIC PSEUDOPOTENTIALS | ELEMENTS | ADJUSTED PSEUDOPOTENTIALS | APPROXIMATION | ENERGY-CONSISTENT PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMS | CONVERGENT BASIS-SETS | ZETA-VALENCE QUALITY | HARTREE-FOCK
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2007, Volume 98, Issue 19, p. 196803
We report a spin polarized density functional theory study of the electronic and transport properties of graphene nanoribbons doped with boron atoms. We... 
GAS | PSEUDOPOTENTIALS | GRAPHITE | PHYSICS, MULTIDISCIPLINARY
Journal Article
Physical Review Letters, ISSN 0031-9007, 12/2012, Volume 109, Issue 23, p. 236601
We compute the bulk photovoltaic effect (BPVE) in BiFeO3 using first-principles shift current theory, finding good agreement with experimental results.... 
CRYSTALS | PSEUDOPOTENTIALS | FILMS | PHYSICS, MULTIDISCIPLINARY | BIFEO3
Journal Article
Applied Physics Letters, ISSN 0003-6951, 03/2005, Volume 86, Issue 12, pp. 122510 - 122510-3
We performed ab initio calculation on the pristine and carbon-doped (5,5) and (9,0) BN nanotubes. It was found that carbon substitution for either a single... 
PSEUDOPOTENTIALS | SYSTEMS | PHYSICS, APPLIED
Journal Article
Applied Physics Letters, ISSN 0003-6951, 07/2013, Volume 103, Issue 1, p. 13105
Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a... 
ULTRASOFT PSEUDOPOTENTIALS | PHYSICS, APPLIED
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2018, Volume 124, Issue 24, p. 245702
Diffusion of lithium (Li) in uniformly gallium (Ga)-doped monocrystalline bulk zinc oxide (ZnO) is studied over a wide temperature range (500–1150 ° C) and is... 
ULTRASOFT PSEUDOPOTENTIALS | PHYSICS, APPLIED | DIFFUSION
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2014, Volume 112, Issue 17, p. 176801
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having... 
PSEUDOPOTENTIALS | SYSTEMS | MODEL | PHYSICS, MULTIDISCIPLINARY
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2013, Volume 87, Issue 23
We report on the total-energy electronic-structure calculations on the basis of the density-functional theory that clarify atomic and electronic structures of... 
PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | NANORIBBONS | GRAPHENE | DIFFUSION | GRAPHITE | SI ADATOM
Journal Article
Physical Review Letters, ISSN 0031-9007, 10/2011, Volume 107, Issue 18, p. 186404
Generating unoccupied orbitals within density functional theory (DFT) for use in GW calculations of quasiparticle energies becomes prohibitive for large... 
PHYSICS, MULTIDISCIPLINARY | PSEUDOPOTENTIALS | SEMICONDUCTORS
Journal Article
APPLIED PHYSICS LETTERS, ISSN 0003-6951, 09/2007, Volume 91, Issue 10, p. 101904
The structural, elastic, and electronic properties of TcB2 and recent synthesized superhard ReB2 were studied by the first-principles calculations. Both ReB2... 
ULTRASOFT PSEUDOPOTENTIALS | DIBORIDE | PHYSICS, APPLIED
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2009, Volume 102, Issue 20, p. 205502
Based on ab initio molecular dynamics simulations, we identify the atomistic mechanism of the pressure induced amorphization of Ge2Sb2Te5. The simulations... 
CRYSTALLIZATION | PHYSICS, MULTIDISCIPLINARY | PSEUDOPOTENTIALS
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 11/2010, Volume 49, Issue 22, pp. 10307 - 10315
Journal Article
Physical Review Letters, ISSN 0031-9007, 2006, Volume 96, Issue 8, p. 085501
A new concept, the strength of bond, and a new form expressing the hardness of covalent and ionic crystals are presented. Hardness is expressed by means of... 
ALL-ELECTRON PSEUDOPOTENTIALS | PHYSICS, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2012, Volume 8, Issue 2, pp. 527 - 541
We propose a novel approach to deriving partial atomic charges from population analysis. The new model, called Charge Model 5 (CM5), yields class IV partial... 
TRANSITION-ELEMENTS | PARTIAL ATOMIC CHARGES | VALENCE BASIS-SETS | WAVE-FUNCTIONS | ADJUSTED PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RARE-EARTH-ELEMENTS | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | COUPLED-CLUSTER | ELECTRON-DENSITY
Journal Article
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