A density functional theory study of the structural, electronic, and optical properties of XGaO3 (X = V, Nb) perovskites for optoelectronic applications
Syed Awais Rouf, Muhammad Iqbal Hussain, Umair Mumtaz, Abdul Majeed, Hafiz Tariq Masood
Topics & Concepts
Density functional theoryWIEN2kMaterials scienceBand gapDensity of statesCondensed matter physicsOptical conductivityElectronic structureNiobiumLocal-density approximationValence (chemistry)Plane waveDirect and indirect band gapsElectronic band structureComputational chemistryOptoelectronicsChemistryOpticsPhysicsOrganic chemistryMetallurgyPerovskite Materials and ApplicationsGa2O3 and related materialsThermal Expansion and Ionic Conductivity