کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561365 1513941 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds
چکیده انگلیسی

We report on the crystal structure, magnetic phase stabilities and electronic properties of RVO4 (R = Eu, Ho, Lu) compounds in the framework of the density functional theory using the linearized-augmented-plane-wave method in order to examine the effects of the R ion configurations. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT + U predict an anti-ferromagnetic and nonmagnetic insulating ground states, which are in agreement with experimental observations. Our results indicate that the Fermi level is largely dominated by atom orbitals of vanadate and oxygen ions, but R-cation influences these electronic states. Overall, DFT + U approach holds promise in enabling accurate calculations of strongly correlated electron materials.


► RVO4 (R = Eu, Ho, Lu) compounds are strongly correlated.
► The treatment of these systems with LSDA + U approach enables to study correctly the magnetic state.
► We studied the effective coulomb interaction effect on the electronic structure of these materials.
► Electronic structure and magnetic properties of RVO4 (R = Eu, Ho, Lu) compounds are determined and discussed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 68, February 2013, Pages 361–366
نویسندگان
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