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First-principles calculations of the structural, mechanical, electronic, and optical properties of BaX2 (X=O, S, Se and Te) compounds

Wei Zheng, Fusheng Liu, Yichen Lu, Zheng‐Tang Liu, Wei-Hong Liu, Qi‐Jun Liu

2022Materials Science in Semiconductor Processing23 citationsDOI

Topics & Concepts

Debye modelMaterials sciencePhononBulk modulusMonoclinic crystal systemIonic bondingCondensed matter physicsElectronic structurePoisson's ratioElastic modulusMulliken population analysisAnisotropyDensity functional theoryCrystallographyComputational chemistryCrystal structurePoisson distributionPhysicsOpticsChemistryIonQuantum mechanicsComposite materialMathematicsStatisticsInorganic Chemistry and Materials2D Materials and ApplicationsMXene and MAX Phase Materials
First-principles calculations of the structural, mechanical, electronic, and optical properties of BaX2 (X=O, S, Se and Te) compounds | Litcius