Premium
Theoretical study of the band gap of SrS in GW approximation
Author(s) -
Zhu XiaoLing,
Zhang Hong,
Chen Gang,
Cheng XinLu
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046447
Subject(s) - pseudopotential , band gap , local density approximation , electronic band structure , condensed matter physics , lattice constant , coulomb , physics , density functional theory , bulk modulus , value (mathematics) , gw approximation , electronic structure , quantum mechanics , mathematics , quasiparticle , statistics , superconductivity , diffraction , electron
Using the first‐principles pseudopotential method within a local density approximation of the density functional theory (DFT), the structural, electronic properties of SrS in the NaCl( B 1) and CsCl( B 2) structures have been studied. The calculated lattice parameters, bulk modulus and elastic constants are in excellent agreement with the experiment value and other theoretical value, whereas the minimum gap error is as high as 50.46% in the B 1 structure. To get the reliable band gap values of the B 1 structure, we employ the GW ( G is Green's function and W is the screened Coulomb interaction) approximation method. The result in GW approximation improves the band gap value of the B 1 structure greatly and agrees with the value of experimental measurement. And we also predict the band gap value of the B 2 structure reliably by GW approximation.