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

¹ Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, USA
² Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, USA
³ Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, USA
⁴ Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, USA

Journal of Modern Physics·Volume 09 (2018)·Pages 2457–2472·Published 4 December 2018·DOI10.4236/jmp.2018.914158

Abstract

We report results from ab-initio , self-consistent density functional theory (DFT) calculations of electronic, transport, and related properties of chromium disilicide (CrSi 2 ) in the hexagonal C 40 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.

KeywordsBand GapBZW-EF MethodDensity Functional TheoryBand StructureCrSi&ltsub&gt2&lt/sub&gt

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

Abstract

References (66)