کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5496699 | 1530545 | 2017 | 19 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Self-consistent evaluation of effective Coulomb interaction U and its utilization to understand the degree of localization of electrons in vanadium spinels
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Self-consistent evaluation of effective Coulomb interaction U and its utilization to understand the degree of localization of electrons in vanadium spinels Self-consistent evaluation of effective Coulomb interaction U and its utilization to understand the degree of localization of electrons in vanadium spinels](/preview/png/5496699.png)
چکیده انگلیسی
In present work, we try to understand the degree of localization of electrons in AV2O4 (A = Zn, Cd and Mg) compounds by using self-consistent calculated effective Coulomb interaction (Ueff) between localized electrons of V atom. The suitable values of d-linearization energy (Ed) of impurity V atom for calculating the Ueff for these compounds are found to be â¥44eV above the Fermi level. Corresponding to these values of Ed, the self-consistently calculated values of effective ULSDA (UPBEsol) for ZnV2O4, MgV2O4 and CdV2O4 are â¼5.7 (â¼5.9), â¼6.0 (â¼6.2) and â¼5.6 (â¼5.7) eV, respectively. The calculated values of tUeff (t is the transfer integral between neighboring sites) increases with decreasing V-V distance from CdV2O4 to MgV2O4 to ZnV2O4, which are consistent with the experimentally reported band gap. The tUeff for ZnV2O4, MgV2O4 and CdV2O4 are found to be â¼0.023, â¼0.02 and â¼0.018, respectively, which indicates that the degree of localization of electrons is largest for CdV2O4 and smallest for ZnV2O4 as compared to MgV2O4. The calculated values of lattice parameters aLSDA (aPBEsol) are found to be â¼1.7% (â¼0.6%), â¼2.0% (â¼0.7%) and â¼2.4% (â¼0.7%) smaller than aexp for CdV2O4, MgV2O4 and ZnV2O4, respectively, which indicates that the PBEsol functional predicts the lattice parameters in good agreement with the experimental data. The present study shows the importance of Ueff in understanding the degree of localization of electrons in these compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 381, Issues 25â26, 12 July 2017, Pages 2117-2122
Journal: Physics Letters A - Volume 381, Issues 25â26, 12 July 2017, Pages 2117-2122
نویسندگان
Sohan Lal, Sudhir K. Pandey,