First principle study of MF₂ (M = Mg, Ca, Sr, Ba, Ra) compounds

详细信息    查看全文

• 作者：M. Jibran ; G. Murtaza ; M.A. Khan ; R. Khenata ; S. Muhmmad ; Roshan Ali
• 关键词：FLAPW ; Dialkali fluorides ; mBJ ; Electron density ; Optical properties
• 刊名：Computational Materials Science
• 出版年：January, 2014
• 年：2014
• 卷：81
• 期：Complete
• 页码：575-581
• 全文大小：982 K

文摘

Dialkali halides have been widely studied because of their large transparency range. The structural, elastic, electronic and optical properties of MF₂ (M = Mg, Ca, Sr, Ba, Ra) compounds in fluorite structure have been studied by using self consistent full potential linearized augmented plane wave (FLAPW) method with Wu-Cohen generalized gradient approximation (WC-GGA) and the modified Becke-Johnson potentials. Lattice constant varies inversely to bulk modulus by changing the cation from Mg to Ra in MF₂. All the compounds are found to have wide indirect band gap. Refractive index, reflectivity and optical conductivity are calculated to explain the optical nature of these compounds.