6533b858fe1ef96bd12b6d0a

RESEARCH PRODUCT

First-principles LCAO study of the low and room temperature phases of CdPS$_3$

Alexei Kuzmin

subject

Materials sciencePhysics and Astronomy (miscellaneous)Band gapfirst principles calculationsHydrostatic pressurelayered compoundGeneral Physics and AstronomyFOS: Physical sciencesCdPS3Electronic structure01 natural sciences7. Clean energyPressure rangePhase (matter)0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]010306 general physics010302 applied physicsCondensed Matter - Materials ScienceCondensed matter physicsMaterials Science (cond-mat.mtrl-sci)electronic structurehigh pressureLinear combination of atomic orbitalsDirect and indirect band gapsMonoclinic crystal system

description

A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for financial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.

yearjournalcountryeditionlanguage
2020-01-01
10.1063/10.0002477http://arxiv.org/abs/2010.11109