VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code V Wang, N Xu, JC Liu, G Tang, WT Geng
Computer Physics Communications 267, 108033, 2021
2704 2021 Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a WT Geng, AJ Freeman, R Wu, CB Geller, JE Raynolds
Physical Review B 60 (10), 7149, 1999
223 1999 VASPKIT: a pre-and post-processing program for VASP code V Wang, N Xu, JC Liu, G Tang, WT Geng
arXiv preprint arXiv:1908.08269, 2019
211 2019 Influence of alloying additions on grain boundary cohesion of transition metals: First-principles determination and its phenomenological extension WT Geng, AJ Freeman, GB Olson
Physical review B 63 (16), 165415, 2001
186 2001 Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides A Continenza, S Picozzi, WT Geng, AJ Freeman
Physical Review B 64 (8), 085204, 2001
185 2001 Native point defects in few-layer phosphorene V Wang, Y Kawazoe, WT Geng
Physical Review B 91 (4), 045433, 2015
143 2015 Lattice defects and the mechanical anisotropy of borophene V Wang, WT Geng
The Journal of Physical Chemistry C 121 (18), 10224-10232, 2017
132 2017 Structural, electronic, and magnetic properties of α-and β-MnAs: LDA and GGA investigations YJ Zhao, WT Geng, AJ Freeman, B Delley
Physical Review B 65 (11), 113202, 2002
127 2002 Effect of Mo and Pd on the grain-boundary cohesion of Fe WT Geng, AJ Freeman, R Wu, GB Olson
Physical Review B 62 (10), 6208, 2000
126 2000 Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron L Wan, WT Geng, A Ishii, JP Du, Q Mei, N Ishikawa, H Kimizuka, S Ogata
International Journal of Plasticity 112, 206-219, 2019
101 2019 Strong hydrogen trapping at helium in tungsten: Density functional theory calculations B Jiang, FR Wan, WT Geng
Physical Review B 81 (13), 134112, 2010
99 2010 Structural, electronic, and magnetic properties of a ferromagnetic semiconductor: Co-doped TiO 2 rutile WT Geng, KS Kim
Physical Review B 68 (12), 125203, 2003
97 2003 Electronic and magnetic properties of YJ Zhao, WT Geng, KT Park, AJ Freeman
Physical Review B 64 (3), 035207, 2001
85 2001 High-throughput computational screening of two-dimensional semiconductors V Wang, G Tang, YC Liu, RT Wang, H Mizuseki, Y Kawazoe, J Nara, ...
The Journal of Physical Chemistry Letters 13 (50), 11581-11594, 2022
73 2022 Theoretical investigation on electron transport through an organic molecule: Effect of the contact structure J Nara, WT Geng, H Kino, N Kobayashi, T Ohno
The Journal of chemical physics 121 (13), 6485-6492, 2004
67 2004 Magnetism of chalcopyrite semiconductors: YJ Zhao, WT Geng, AJ Freeman, T Oguchi
Physical Review B 63 (20), 201202, 2001
65 2001 Grain Boundary Induced Conductivity in Li2 O2 WT Geng, BL He, T Ohno
The Journal of Physical Chemistry C 117 (48), 25222-25228, 2013
62 2013 Effect of lateral contraction and magnetism on the energy release upon fracture in metals: First-principles computational tensile tests ZX Tian, JX Yan, W Xiao, WT Geng
Physical Review B 79 (14), 144114, 2009
61 2009 A popular metastable omega phase in body-centered cubic steels DH Ping, WT Geng
Materials Chemistry and Physics 139 (2-3), 830-835, 2013
59 2013 Interplay of local structure and magnetism in Co-doped TiO2 anatase WT Geng, KS Kim
Solid State Communications 129 (11), 741-746, 2004
59 2004 
YuJun Zhao （赵宇军）South China University of TechnologyBestätigte E-Mail-Adresse bei scut.edu.cn
