First principles study on the structural, electronic, and thermophysical properties of BiFeO3
Ratnamala Kharatmol, Bhavik Thacker, Dhara Raval, Adwait Mevada, N.Y. Pandya, P. N. Gajjar
Topics & Concepts
Density functional theoryCondensed matter physicsDebye modelPseudopotentialMaterials scienceElectronic structurePerovskite (structure)Bulk modulusLocal-density approximationHeat capacityFerroelectricityDensity of statesThermodynamicsDielectricChemistryComputational chemistryPhysicsCrystallographyOptoelectronicsMultiferroics and related materialsFerroelectric and Piezoelectric MaterialsNumerical methods in engineering