Influence of oxygen vacancies on the electronic structure of Hf O2 films

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 16, 2007, Pages

  Cho, Deok Yong ^a   Lee, Jae Min ^a   Oh, S J ^a   Jang, Hoyoung ^b   Kim, J Y ^b   Park, J H ^b   Tanaka, A ^c  

^a Seoul National University   (South Korea)

^b Pohang University of Science and Technology (POSTECH)   (South Korea)

^c HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35148872144     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.165411     Document Type: Article

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36. Here the Slater integrals for Hf3+ (d1) / Hf2+ (d2) final states were taken as the reduced values by less than one-half from those calculated for Hf3+ / Hf2+ ion by using Cowan's code for Hartree-Fock method: for Hf3+ (d1), F pd 2 =9.447, G pd 1 =2.187, and G pd 3 =2.239 in eV; and for Hf2+ (d2), F dd 2 =13.102, F pd 4 =9.086, F pd 2 =9.332, G pd 1 =2.124, and G pd 3 =2.183 in eV. Hubbard U and F pd 0 were set to 2 eV and 4 eV, respectively, and the 5d spin-orbit coupling constant was set to about 0.1 eV throughout the calculation. For more details of the calculational method, refer to R. D. Cowan, The Theory of Atomic Structure and Spectra (University of California Press, California, 1981).