First Principles Investigation of Fluorine Based Strontium Series of Perovskites  

作　　者：Nazia Erum Muhammad Azhar lqbal 

机构地区：[1]Physics Department,University of the Punjab,Quaid-e-Azam Campus,P.O.Box 54590 Lahore,Pakistan [2]School of Science,University of Management and Technology,C-11,Johar Town Campus,P.O.Box 54770 Lahore,Pakistan

出　　处：《Communications in Theoretical Physics》2016年第11期571-578,共8页理论物理通讯（英文版）

摘　　要：Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave （FP-LAPW） method. Several lattice parameters are employed to obtain accurate equilibrium volume （Vo）. The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young＇s modulus, cauchy＇s pressure, poisson＇s ratio, shear constant, ratio of elastic anisotropy factor, kleinman＇s parameter, melting temperature, and lame＇s coetllcient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Farthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF3 to SrRbF3. Calculated cauchy＇s pressure, poisson＇s ratio and BIG ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.

关 键 词：density functional theory FLUOROPEROVSKITES mechanical properties elastic constants 

分 类 号：O469[理学—凝聚态物理]