6533b828fe1ef96bd12883cc
RESEARCH PRODUCT
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
Alexei KuzminRobert A. Evarestovsubject
Materials scienceBand gapCell volumelayered compoundFOS: Physical sciencesElectronic structure010402 general chemistry01 natural sciencesMolecular physicsThiophosphateMetalsymbols.namesakechemistry.chemical_compound0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Physics::Atomic and Molecular Clustersfirst principles calculationsFePS3insulator-to-metal transitionCondensed Matter - Materials Science010304 chemical physicsMaterials Science (cond-mat.mtrl-sci)General Chemistry0104 chemical scienceshigh pressureComputational MathematicschemistryLinear combination of atomic orbitalsvisual_artsymbolsvisual_art.visual_art_mediumDensity of statesvan der Waals forcedescription
The authors acknowledge the assistance of the University Computer Center of Saint‐Petersburg State University in the accomplishment of high‐performance computations. A.K. is grateful to the Latvian Council of Science project no. lzp‐2018/2‐0353 for financial support.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-02-24 |