کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9837965 | 1525287 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of the electronic structure and structural phase stability of CeGa2 under pressure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical investigation of the electronic structure and structural phase stability of CeGa2 under pressure Theoretical investigation of the electronic structure and structural phase stability of CeGa2 under pressure](/preview/png/9837965.png)
چکیده انگلیسی
Recently, Chandra Shekar et al. (Phys. Stat. Sol. B 241(2004)2893), studied the structural stability of CeGa2 under high pressure up to â¼32Â GPa and reported a structural transition from hexagonal AlB2-type to omega trigonal-type starting at â¼16Â GPa with a volume collapse of â¼6%. The high-pressure omega triginal phase is found to coexist with the parent phase up to 32Â GPa. In this paper, we report the results of our band structure calculations on this system as a function of reduced volume by the tight-binding linear muffin-tin orbital (TB-LMTO) method, in order to look into this structural transition and to understand it in terms of changes in its electronic structure. Our calculations indicate a structural transition at â¼30.6Â GPa with a volume collapse of 3.5%, in good agreement with the experimental results. The possible mechanism of the phase transition may be due to fâd electron transfer under pressure. The theoretically calculated ground-state properties, namely the lattice parameters and the bulk modulus are also in good agreement with the experimental values.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 355, Issues 1â4, 31 January 2005, Pages 59-63
Journal: Physica B: Condensed Matter - Volume 355, Issues 1â4, 31 January 2005, Pages 59-63
نویسندگان
M. Rajagopalan, N.V. Chandra Shekar, P.Ch. Sahu,