Journal
PHYSICAL REVIEW B
Volume 80, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.085202
Keywords
density functional theory; HF calculations; II-VI semiconductors; indium compounds; localised states; polarons; tin compounds; wide band gap semiconductors; zinc compounds
Funding
- U. S. Department of Energy
- Office of Energy Efficiency and Renewable Energy [DE-AC36-08GO28308]
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Acceptor-bound holes in oxides often localize asymmetrically at one out of several equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry-broken polaronic hole localization in oxides, standard local-density (LD) calculations suffer from spurious delocalization among several oxygen sites. These opposite biases originate from the opposite curvatures of the energy as a function of the fractional occupation number n, i.e., d(2)E/dn(2)< 0 in HF and d(2)E/dn(2)>0 in LD. We recover the correct linear behavior, d(2)E/dn(2)=0, that removes the (de)localization bias by formulating a generalized Koopmans condition. The correct description of oxygen hole localization reveals that the cation-site nominal single acceptors in ZnO, In2O3, and SnO2 can bind multiple holes.
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