کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418200 | 1506980 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural phase stability and elastic properties of lanthanum monochalcogenides at high pressure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural phase stability and elastic properties of lanthanum monochalcogenides at high pressure Structural phase stability and elastic properties of lanthanum monochalcogenides at high pressure](/preview/png/5418200.png)
چکیده انگلیسی
Ab initio calculations have been performed on the structural, elastic and high pressure properties of cubic inter-metallic LaS, LaSe and LaTe compounds. The Kohn-Sham equations were solved by applying the full-potential (linear) augmented plane wave method plus local orbitals (FP-(L)APW+lo) as implanted in the WIEN2K package. In this approach, the generalized gradient approximation (GGA) and the local density approximations (LDA) are used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus and its pressure derivative. The pressure transition at which these compounds undergo structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure are calculated and compared with previous calculations and available experimental data. The elastic constants at room conditions and under pressure in both B1 and B2 phases are also calculated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 777, Issues 1â3, 30 November 2006, Pages 5-10
Journal: Journal of Molecular Structure: THEOCHEM - Volume 777, Issues 1â3, 30 November 2006, Pages 5-10
نویسندگان
A. Bouhemadou, R. Khenata, M. Maamache,