Abstract
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.
Highlights
Introduction and MotivationMattheiss [11] [38] reported an indirect band gap of 0.30 eV for bulk CrSi2, using the linear augmented plane wave method (LAPW) and a local density approximation (LDA) potential
Introduction and MotivationChromium disilicide, CrSi2, belongs to a list of semiconducting metal-silicides
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
Summary
Mattheiss [11] [38] reported an indirect band gap of 0.30 eV for bulk CrSi2, using the linear augmented plane wave method (LAPW) and a local density approximation (LDA) potential. This disagreement between theoretical results can be partly attributed to differences in computational methods These disagreements strongly suggest that the correct band gap of bulk CrSi2 is yet to be established unambiguously. The many current and potential applications of CrSi2, as discussed at the beginning of this section, motivated this work These two motivations are supported by the fact that our method, to be discussed below, has led to the correct band gaps of well over 30 semiconductors. This work is expected to follow in the same light
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