|First-principles calculations of elastic and electronic properties of NbB(2) under pressure|
|X. F. Li; G. F. Ji; F. Zhao; X. R. Chen; D. Alfe
|Source Publication||Journal of Physics-Condensed Matter
|Abstract||The structural parameters, elastic constants and electronic structure of NbB(2) under pressure are investigated by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The obtained results are in agreement with the available theoretical data. It is found that the elastic constants and the Debye temperature of NbB(2) increase monotonically and the anisotropies weaken with pressure. The band structure and density of states (DOS) of NbB(2) under pressure are also presented. It is the sigma hole that determines the superconductivity in NbB(2), and the features of the sigma bands are unchanged after applying pressure except for a shift of position. The density of states (DOS) at the Fermi level decreases with increasing pressure, in conjunction with Bardeen Cooper-Schrieffer (BCS) theory, which can predict T(c) decreasing with pressure, in agreement with the trend of the theoretical T(c) versus pressure.|
|description.department||[li, xiao-feng; ji, guang-fu; chen, xiang-rong] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [li, xiao-feng; ji, guang-fu; zhao, feng] china acad engn phys, inst fluid phys, lab shockwave & detonat phys, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [alfe, dario] ucl, dept phys & astron, london wc1e 6bt, england.;ji, gf (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;firstname.lastname@example.org email@example.com
X. F. Li,G. F. Ji,F. Zhao,et al. First-principles calculations of elastic and electronic properties of NbB(2) under pressure[J]. Journal of Physics-Condensed Matter,2009,21(2).
X. F. Li,G. F. Ji,F. Zhao,X. R. Chen,&D. Alfe.(2009).First-principles calculations of elastic and electronic properties of NbB(2) under pressure.Journal of Physics-Condensed Matter,21(2).
X. F. Li,et al."First-principles calculations of elastic and electronic properties of NbB(2) under pressure".Journal of Physics-Condensed Matter 21.2(2009).
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