3 years ago

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level
Dragana Jordanov, Jelena Zagorac, Dejan Zagorac, Branko Matović, Klaus Doll
Pressure induced phase transitions of barium sulfide were investigated. Novel BaS modifications were calculated on ab initio level using Hartree−Fock, GGA-PBE, and the hybrid B3LYP functional. We predict metastable BaS polymorphs which have not yet been observed in the experiment or previous calculations. We investigate the electronic, vibrational, and thermodynamical properties of BaS, and our calculations were in very good agreement with previous experimental and theoretical observations.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01617

DOI: 10.1021/acs.inorgchem.7b01617

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