Ab initio calculations of two-site occupation for substituting ions in MgTa2O6:Cr3+ phosphor: The geometric and electronic structures and optical transition energies
Zafari Umar, О.Y. Khyzhun, Tomoyuki Yamamoto, P. Bra̧giel
Topics & Concepts
IonPhosphorOctahedronValence (chemistry)Ab initioChemistryElectronic structureBand gapMolecular orbitalMolecular electronic transitionAb initio quantum chemistry methodsCrystallographyAtomic physicsMaterials scienceComputational chemistryPhysicsMoleculeOptoelectronicsOrganic chemistryLuminescence Properties of Advanced MaterialsNuclear materials and radiation effectsInorganic Chemistry and Materials