کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5457711 | 1515822 | 2017 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of the structure, electronic, magnetic and elastic properties of half-Heusler compounds LiXGe (XÂ =Â Ca, Sr and Ba)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We first investigate the structural, electronic and magnetic properties of half-Heusler compounds LiXGe (X = Ca, Sr and Ba), by using the first-principles calculations within full-potential local-orbital minimum-basis method. The calculations show that all compounds are half-metallic ferromagnets with the same magnetic moment of 1.00 μB per formula unit and all compounds follow the Slater-Pauling rule: Mtot=(8âZtot)μB. In the aspects of phonon dispersion, cohesive energy and formation energy, we found all the compounds are found to be stable. Our calculations also show that the half-metallicities can be preserved with lattice constants from â3.6% to 21.4%, â3.8% to 16.1% and â1.2% to 14.7% for LiCaGe, LiSrGe and LiBaGe. At the end the elastic properties for the all three compounds are also reported.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Intermetallics - Volume 89, October 2017, Pages 65-73
Journal: Intermetallics - Volume 89, October 2017, Pages 65-73
نویسندگان
Jing-Sheng Zhao, Qiang Gao, Lei Li, Huan-Huan Xie, Xian-Ru Hu, Cai-Ling Xu, Jian-Bo Deng,