LDA plus Ucrystal structuremechanical propertieselectronic propertieshydrostatic pressureTo study the effect of the applied hydrostatic pressure on the crystal structure and the electronic and mechanical properties of the Sr2FeNbO6 compound, computational calculations in the density functional theory framework,...
The microscopic structures of hydrogen impurities in anatase TiO2 are investigated through first-principles LDA+U calculations. We find that the shallow-donor-like interstitial H (H-int) in anatase TiO2 is stabilized by the formation of a hydroxyl OH- ion. We examine the interaction between H an...
We investigate the structural and elastic properties of hexagonal Ce<sub class="a-plus-plus">2</sub>O<sub class="a-plus-plus">3</sub> under pressure using LDA+U scheme in the frame of density functional theory (DFT). The obtained lattice constants and bulk modulus agree well with the ...
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SichuanYanSichuanZhuSichuanBoSichuanZhouSichuanMengSichuanGongSichuanMinSichuanNiuSichuanZhen-WeiSichuanFrontiers of physicsB. Zhu, Y. Cheng, Z. W. Niu, M. Zhou, and M. Gong, LDA+U calculation of structural and thermodynamic properties of Ce 2 O 3 , Front. Phys . 9(4), 483 (2014)...
First-principles LDA plus U and GGA plus U study of neptunium dioxideGENERALIZED GRADIENT APPROXIMATIONSTRUCTURAL STABILITYOXIDESGENERALIZED GRADIENT APPROXIMATION; STRUCTURAL STABILITY; OXIDESdoi:10.1103/PhysRevB.81.045119Wang, Bao-TianShi, Hongliang
LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameterdoi:10.1016/j.commatsci.2014.10.051CdTe... Y Wu,G Chen,Y Zhu,... 被引量: 0发表: 2014年 Structural, electronic, linear, and nonlinear optical properties of ZnCdTe2 chalcopyrite...
First-principles LDA plus U and GGA plus U study of cerium oxides: Dependence on the effective U parameter. Loschen C,Carrasco J,Neyman K. M. et al. Physical Review . 2007Loschen, C.; Carrasco, J.; Neyman, K. M.; Illas, F. First- Principles LDA plus U and GGA plus U Study ...
Shi HL, Zhang P, Li SS, Sun B, Wang BT. Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA þ U and GGA þ U calculations. Phys Lett A 2009;373:3577e81.Electronic structures and mechanical properties of uranium monocarbide from first-principles...