Vibrational, mechanical, electronic and thermodynamic properties of rhenium-based perovskites XReO3(X = Li, Be) by an ab-initio computation
Aparna Dixit, Debidatta Behera, Santosh Kumar Tripathi, Anshuman Srivastava, Ramesh Sharma, R. Khenata, Hind Albalawi, Z. Mahmoud, Sanat Kumar Mukherjee
Topics & Concepts
Helmholtz free energyMaterials scienceThermodynamicsBulk modulusDensity functional theoryShear modulusLattice constantAnisotropyDuctility (Earth science)Heat capacityIsotropyAb initioElectronic structureCondensed matter physicsComputational chemistryChemistryPhysicsQuantum mechanicsDiffractionCreepOrganic chemistryPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity