First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite
MA Ghebouli, B Ghebouli, M Fatmi - Physica B: Condensed Matter, 2011 - Elsevier
The structural, elastic, electronic, optical and thermal properties of the semiconductor
perovskite CsPbCl3 were investigated using the pseudo-potential plane wave (PP-PW)
scheme in the frame of generalized gradient approximation (GGA) and local density
approximation (LDA). The computed lattice constant agrees reasonably with experimental
and theoretical ones. The CsPbCl3 crystal behaves as ductile material. The valence bands
are separated from the conduction bands by a direct band gap R–R. We distinguished …
perovskite CsPbCl3 were investigated using the pseudo-potential plane wave (PP-PW)
scheme in the frame of generalized gradient approximation (GGA) and local density
approximation (LDA). The computed lattice constant agrees reasonably with experimental
and theoretical ones. The CsPbCl3 crystal behaves as ductile material. The valence bands
are separated from the conduction bands by a direct band gap R–R. We distinguished …
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