Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices
Muhammad Iqbal Hussain, R.M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Imran
Topics & Concepts
Density functional theoryWIEN2kAb initioThermoelectric effectCondensed matter physicsLocal-density approximationBand gapMagnetic momentDirect and indirect band gapsMaterials sciencePerovskite (structure)Ab initio quantum chemistry methodsElectronic band structureBulk modulusChemistryComputational chemistryThermodynamicsPhysicsCrystallographyMoleculeOrganic chemistryHeusler alloys: electronic and magnetic propertiesZnO doping and propertiesAdvanced Thermoelectric Materials and Devices