
Jahn–Teller d-state term splittings in Ti, Zr, and Hf elemental oxides: Intrinsic bonding/anti-bonding states and conduction/valence band edge intrinsic defects
Keywords: تئوری مداری مولکولی در ابتدای آغازین; Transition metal oxides; Crystal field and Jahn–Teller d-state splittings; Ab initio molecular orbital theory; Intrinsic bonding states; Intrinsic defect states