ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M= Al, Cu, x = 0.25) for application of memory devices
Ejaz Ahmad Khera, Hafeez Ullah, Muhammad Imran, Niaz Ahmad Niaz, Fayyaz Hussain, R.M. Arif Khalil, Umbreen Resheed, Anwar Manzoor Rana, Muhammad Iqbal Hussain, Chandreswar Mahata, Sungjun Kim
Topics & Concepts
Thermoelectric effectDensity functional theoryAb initioMaterials scienceDopantWIEN2kCondensed matter physicsAb initio quantum chemistry methodsThermoelectric materialsDopingLocal-density approximationChemistryComputational chemistryThermodynamicsOptoelectronicsPhysicsMoleculeOrganic chemistryAdvanced Thermoelectric Materials and DevicesAdvanced Condensed Matter PhysicsMXene and MAX Phase Materials