کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1812481 1025617 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
GGA and GGA+U calculations of the ground state of SrMnO3
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
GGA and GGA+U calculations of the ground state of SrMnO3
چکیده انگلیسی

A very recent experimental report suggests the ground state of SrMnO3 is orthorhombic with space group C2221. I perform spin-polarized generalized gradient approximation (GGA) calculations with/without on-site Coulomb interaction included (GGA+U) for this ground state of SrMnO3. In contrast to the latest theoretical report of cubic and hexagonal SrMnO3 where GGA method is considered to be able to reproduce the insulating behavior of SrMnO3, I find that for the orthorhombic SrMnO3, GGA method is not enough to reproduce its insulating behavior. When the on-site Coulomb interaction is included by means of GGA+U, the insulating character is recovered. The results show that correlation interaction plays an important role in the ground state of SrMnO3.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 17, 1 September 2010, Pages 3638–3641
نویسندگان
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