Structural, mechanical and optoelectronic features of cubic BexMg1-xS,BexMg1-xSe\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {S}, \hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {Se}$$\end{document} and BexMg1-xTe\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {Te}$$\end{document} alloys have been explored by DFT-based FP-LAPW approach. Nonlinear reduction in lattice constant, but increment in bulk modulus and each of the elastic constants C11\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{11}$$\end{document}, C12\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{12}$$\end{document} and C44\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{44}$$\end{document}, occurs with increasing Be-concentration x in each system. All the specimens exhibit elastic anisotropy. Specimens at x=0.0\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$x= 0.0$$\end{document}, 0.25 and 0.50 show ductility, but remaining specimens at x=0.75\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$x= 0.75$$\end{document} and 1.0 show brittleness. Each ternary alloy is a direct (Γ-Γ\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\Gamma {-}\Gamma $$\end{document}) band gap (Eg)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$E_{\mathrm{g}})$$\end{document} semiconductor. Almost linear decrease in Eg\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$E_{\mathrm{g}}$$\end{document} with increase in x is observed in each alloy system. Ionic bonding exists among the constituents of all specimens. The occupied valence chalcogen-p as initial and unoccupied conduction Be-3s, 2p and Mg-4s, 3p as final states play a key role in optical transitions. Nature of variation of zero-frequency limit in each of the ε1(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\varepsilon _{1} (\omega )$$\end{document}, n(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$n(\omega )$$\end{document} and R(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$R(\omega )$$\end{document} spectra with x is opposite to, while critical point in each of the ε2(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\varepsilon _{2} (\omega )$$\end{document}, k(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$k(\omega )$$\end{document}, σ(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\sigma (\omega )$$\end{document} and α(ω)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\alpha (\omega )$$\end{document} spectra with x is similar to, the nature of variation of Eg\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$E_{\mathrm {g}}$$\end{document} with x.

中文翻译：

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立方体 $$\hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {S}, \hbox {Be}_{x}\hbox {Mg} 的结构、机械和光电特性_{1-x}\hbox {Se}$$BexMg1-xS,BexMg1-xSe 和 $$\hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {Te}$$ BexMg1-xTe 半导体三元合金：密度泛函研究

立方体 BexMg1-xS,BexMg1-xSe\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage 的结构、机械和光电特征{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {S} , \hbox {Be}_{x}\hbox {Mg}_{1-x}\hbox {Se}$$\end{document} 和 BexMg1-xTe\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox { Be}_{x}\hbox {Mg}_{1-x}\hbox {Te}$$\end{document} 合金已经通过基于 DFT 的 FP-LAPW 方法进行了探索。晶格常数的非线性减少，随着每个系统中 Be 浓度 x 的增加而发生。所有样品都表现出弹性各向异性。x=0.0\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength {\oddsidemargin}{-69pt} \begin{document}$$x= 0.0$$\end{document}, 0.25 和 0.50 显示延展性，但剩余样本在 x=0.75\documentclass[12pt]{minimal} \usepackage{ amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$x = 0.75$$\end{document} 和 1.0 表现出脆弱性。Eg\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength 几乎线性减少{\oddsidemargin}{-69pt} \begin{document}$$E_{\mathrm{g}}$$\end{document} 随 x 的增加在每个合金系统中都观察到。所有样品的成分之间都存在离子键。占据的价硫族元素-p 作为初始和未占据的传导 Be-3s、2p 和 Mg-4s、3p 作为最终状态在光学跃迁中起着关键作用。