First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite
Mumtaz Manzoor, Debidatta Behera, Suman Chowdhury, Ramesh Sharma, Muhammad Waqas Iqbal, Sanat Kumar Mukherjee, Saleh S. Alarfaji, Huda A. Alzahrani
Topics & Concepts
ChemistryThermoelectric effectBand gapEnthalpyThermodynamicsSeebeck coefficientDensity functional theoryHeat capacityCondensed matter physicsElectronic band structureLocal-density approximationThermoelectric materialsCharge (physics)PhononComputational chemistryQuantum mechanicsPhysicsHeusler alloys: electronic and magnetic propertiesPerovskite Materials and ApplicationsZnO doping and properties