Electronic structure and elastic properties of TiB2 and ZrB2
作者： R. Kumar , M.C. Mishra , B.K. Sharma , V. Sharma , J.E. Lowther
DOI: 10.1016/J.COMMATSCI.2012.03.055
关键词:
摘要: Abstract We investigate the electronic structure and elastic properties of TiB 2 ZrB . The are computed within framework density functional theory (DFT) based on linear combination atomic orbitals (LCAO), full potential linearized augmented plane wave (FP-LAPW) projector (PAW) methods while calculated using PAW method. found to be in good agreement with earlier data. In addition, theoretical directional spherically averaged Compton profiles also LCAO values compared first-ever measurement polycrystalline To estimate charge transfer , ionic model calculations have been performed which suggest electron from Zr B atoms.
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