کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10714235 1025576 2011 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study of pressure-induced magnetic transition in CrN
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles study of pressure-induced magnetic transition in CrN
چکیده انگلیسی
First principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of chromium nitride. The equilibrium geometries, the magnetic moment, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of CrN is NaCl structure in the FM state. A pressure-induced second order magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) at very high pressure of 0.5549 Mbar is predicted. Our results indicate that CrN can be used as a hydrogen storage material.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 13, 1 July 2011, Pages 2610-2615
نویسندگان
, , ,