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Volumn 85, Issue 1, 2012, Pages

Potential asymmetry in antiferromagnetic 3d transition metal monoxides

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EID: 84856492232     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.014419     Document Type: Article
Times cited : (5)

References (46)
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    • The band gap at U=5 eV is relatively small [2.1 eV, whereas the experimental value is <∼4 eV (Ref.)].
    • The band gap at U = 5 eV is relatively small [2.1 eV, whereas the experimental value is < ∼ 4 eV (Ref.)].
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    • The calculations give a similar (but not the same) occupation in the bases including [111̄], [11̄1], and [1̄11] as z directions. It indicates that the electronic occupation in Table corresponds to energy of 4×O(2) symmetry.
    • The calculations give a similar (but not the same) occupation in the bases including [11 1 ̄], [1 1 ̄ 1], and [1 ̄ 11] as z directions. It indicates that the electronic occupation in Table corresponds to energy of 4 × O (2) symmetry.
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    • Owing to small U(=2.1 eV), the obtained band gap is considerably reduced [0.7 eV, whereas the experimental value is 2.4 eV (Ref.)].
    • Owing to small U (= 2.1 eV), the obtained band gap is considerably reduced [0.7 eV, whereas the experimental value is 2.4 eV (Ref.)].
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    • Interestingly, the simulated band gap (2.7 eV, at U=5 eV) mostly reproduces the experimental value (2.4 eV) (Ref.) in contrast to MnO, NiO, and FeO.
    • Interestingly, the simulated band gap (2.7 eV, at U = 5 eV) mostly reproduces the experimental value (2.4 eV) (Ref.) in contrast to MnO, NiO, and FeO.
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