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,...
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...
(1)=8.19, nat= 4, ntyp= 3, ecutwfc = 30.0, ecutrho = 240.0, occupations=smearing, smearing=mp, degauss=0.02, nspin=2, starting_magnetization(2)= 0.5, starting_magnetization(3)=-0.5, lda_plus_u = .true., Hubbard_U(2) = 1.d-10, Hubbard_U(3) = 1.d-10, / lda_plus_u ...
lda_plus_U=.true.,Hubbard_U(1)=2.5,Hubbard_alpha(1)=0.08 / &ELECTRONS startingpot="file"...
occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAU...
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Native point defects in ZnS: first-principles studies based on LDA, LDA plus U and an extrapolation scheme. Chem Phys Lett. 2012;531:75.P. Li, S. Deng, L. Zhang, G. Liu, J. Yu, Native point defects in ZnS: First-principles studies based on LDA, LDA plus U and an extrapolation ...
lda_plus_u=.true. , Hubbard_U(1)= 5.5, nspin = 2, starting_magnetization(1) = 0.4 / &electrons conv_thr = 1.d-10 mixing_fixed_ns = 0 /ATOMIC_SPECIES Mn 54.938 Mn.pz-spn-kjpaw_psl.0.3.1.UPF Si 28.086 Si.pz-n-kjpaw.UPFyyy...
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