Rushchanskii, Konstantin Z. and Vysochanskii, Yulian M. and Cajipe, Victoria B. and Bourdon, Xavier (2006) Influence of pressure on the structural, dynamical, and electronic properties of the SnP2S6 layered crystal. PHYSICAL REVIEW B, 73 (11): 115115. ISSN 2469-9950, 2469-9969
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Using the density functional theory in the local density approximation the pressure dependence of the structural, dynamical, and electronic properties of the SnP2S6 layered semiconductor in the pressure range up to 35 GPa is investigated. The pressure dependence of the lattice parameters is well described by the Murnaghan equation of state. The nonmonotonic pressure dependence of the structural polarization is obtained. The SnP2S6 compound is predicted to be an indirect-gap semiconductor. At a pressure of above 10 GPa, an indirect-direct bandgap crossover is observed. The pressure dependence of the long-wavelength lattice vibration frequencies is calculated and compared with experimental results from Raman spectroscopy in the pressure range 0-21.5 GPa. Full phonon dispersion curves do not indicate mode softening over the entire range of the Brillouin zone. The stability of the structure under pressure is discussed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CONJUGATE-GRADIENT ALGORITHM; TOTAL-ENERGY CALCULATIONS; OPTICAL-ABSORPTION; SN2P2S6; POLARIZATION; RAMAN; TRANSITION; SCATTERING; CHARGES; SOLIDS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Feb 2021 07:32 |
| Last Modified: | 22 Feb 2021 07:32 |
| URI: | https://pred.uni-regensburg.de/id/eprint/34914 |
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