Ab initio predictions of the structural, electronic, optical, elastic, and thermoelectric properties of quasi-two-dimensional BaFZnP
Bashir Tahir, A. Bouhemadou, S. Bin‐Omran, R. Khenata, Y. Al‐Douri, N. Guechi
Topics & Concepts
Materials scienceDebye modelThermoelectric effectBulk modulusCondensed matter physicsElastic modulusDirect and indirect band gapsShear modulusAb initio quantum chemistry methodsElectronic band structureAnisotropyBand gapThermodynamicsOpticsChemistryPhysicsComposite materialOptoelectronicsOrganic chemistryMoleculeHeusler alloys: electronic and magnetic propertiesMXene and MAX Phase MaterialsIron-based superconductors research