6533b7d0fe1ef96bd125ae95
RESEARCH PRODUCT
First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals
Eugene A. KotominReinhard K. KremerRobert A. EvarestovJoachim MaierAlessandro Senocratesubject
Materials scienceGeneral Physics and AstronomyHalideTrimer02 engineering and technologyElectronic structure010402 general chemistry021001 nanoscience & nanotechnologyAlkali metal01 natural sciencesHeat capacitySymmetry (physics)0104 chemical sciencesHybrid functionalChemical physics:NATURAL SCIENCES:Physics [Research Subject Categories]Density functional theoryPhysical and Theoretical Chemistry0210 nano-technologydescription
We thank R. Merkle for numerous fruitful discussions and G. Siegle for experimental assistance. This study was partly supported by the M-ERA-NET project SunToChem (EK). Calculations were performed using computational facilities of St. Petersburg State University and Max Planck Institute for Solid State Research. Open Access funding provided by the Max Planck Society.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-01-01 |