A Benchmark for Some Physical Properties of Zinc-Blende ZnS

作     者：Melek Guler Emre Guler 

作者机构：Department of Physics Hitit University Corum 19030 Turkey 

出 版 物：《材料科学与工程（中英文B版）》 (Journal of Materials Science and Engineering B)

年 卷 期：2014年第4卷第12期

页      面：392-395页

学科分类：080903[工学-微电子学与固体电子学] 081704[工学-应用化学] 07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 

主　　题：硫化锌 闪锌矿 物理性质 基准 原子间作用势 体积弹性模量 密度泛函理论 优化计算 

摘      要：Somephysical properties of zinc-blende polytype of ZnS were investigated via geometry optimization calculations. After employing a shell model interatomic potential to our computations, some physical parameters such as typical cubic elastic constants, young modulus, shear modulus, bulk modulus, poisson ratio, elastic wave velocities, static and high frequency dielectric constants, and static refractive index zinc-blende ZnS were deduced. Later, previous theoretical results and our current results with each other as well as with former experimental findings were evaluated. Present results exhibit a fair consistency with experiments and better than those of several recent density functional theory results for the considered parameters of related material.