<i>Ab-Initio</i>Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi<sub>2</sub>)

• 作者: Diola Bagayoko Lashounda Franklin Shaibu Onuche Mathias Yuriy Malozovsky
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: BAND Gap BZW-EF Method Density Functional Theory BAND Structure CrSi2
• 年，卷（期）: 2018,（14）
• 页码范围: 2457-2472
• 页数: 16页
• 分类号: O6

摘要

We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and related properties of chromium disilicide (CrSi2) in the hexagonal C40 crystal structure. Our computations utilized the Ceperley and Alder local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. As required by the second DFT theorem, our calculations minimized the occupied energies, far beyond the minimization obtained with self-consistency iterations with a single basis set. Our calculated, indirect band gap is 0.313 eV, at room temperature (using experimental lattice constants of a = 4.4276? and c = 6.368 ). We discuss the energy bands, total and partial densities of states, and electron and hole effective masses. This work was funded in part by the US Department of Energy, National Nuclear Security Administration (NNSA) (Award No. DE-NA0003679), the National Science Foundation (NSF) (Award No. HRD-1503226), LaSPACE, and LONI-SUBR.