First-principles LCAO study of the low and room temperature phases of CdPS$_3$
A. Kuzmin
Abstract:The electronic and atomic structure of a bulk 2D layered vander-Waals compound CdPS 3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid meta exchange-correlation M06 functional. The calculation results reproduce well the experimental crystallographic parameters. The value of the indirect band gap E g =3.4 eV for the room-temperature monoclinic C2/m phase is close to the experimental one… Show more
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