中国物理B ›› 2014, Vol. 23 ›› Issue (2): 26301-026301.doi: 10.1088/1674-1056/23/2/026301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First-principles study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3

杨春燕, 张蓉   

  1. Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education, Northwestern Polytechnical University, Xi’an 710072, China
  • 收稿日期:2013-04-01 修回日期:2013-05-20 出版日期:2013-12-12 发布日期:2013-12-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51074129).

First-principles study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3

Yang Chun-Yan (杨春燕), Zhang Rong (张蓉)   

  1. Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education, Northwestern Polytechnical University, Xi’an 710072, China
  • Received:2013-04-01 Revised:2013-05-20 Online:2013-12-12 Published:2013-12-12
  • Contact: Zhang Rong E-mail:xbwl01@nwpu.edu.cn
  • About author:63.20.dk; 73.22.-f; 62.20.D-; 78.20.-e
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51074129).

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摘要： A detailed theoretical study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3 is carried out by first-principles calculations. The band structure exhibits a direct bandgap of 2.08 eV at the Γ point in the Brillouin zone. The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are derived based on the calculated elastic constants. The bulk modulus B=153 GPa and shear modulus G=81GPa are in good agreement with available experimental data. Poisson’s ratio ν=0.275 suggests that Sr0.5Ca0.5TiO3 should be classified as being a ductile material. Using the electronic band structure and density of states, we analyze the interband contribution to the optical properties. The real and imaginary parts of the dielectric function, as well as the optical properties such as the optical absorption coefficient, refractive index, extinction coefficient, and energy-loss spectrum are calculated. The static dielectric constant ε1(0) and the refractive index n(0) are also investigated.

关键词: first-principles, electronic structure, elastic properties, optical properties

Abstract: A detailed theoretical study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3 is carried out by first-principles calculations. The band structure exhibits a direct bandgap of 2.08 eV at the Γ point in the Brillouin zone. The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio are derived based on the calculated elastic constants. The bulk modulus B=153 GPa and shear modulus G=81GPa are in good agreement with available experimental data. Poisson’s ratio ν=0.275 suggests that Sr0.5Ca0.5TiO3 should be classified as being a ductile material. Using the electronic band structure and density of states, we analyze the interband contribution to the optical properties. The real and imaginary parts of the dielectric function, as well as the optical properties such as the optical absorption coefficient, refractive index, extinction coefficient, and energy-loss spectrum are calculated. The static dielectric constant ε1(0) and the refractive index n(0) are also investigated.

Key words: first-principles, electronic structure, elastic properties, optical properties

中图分类号:  (First-principles theory)

  • 63.20.dk
73.22.-f (Electronic structure of nanoscale materials and related systems) 62.20.D- (Elasticity) 78.20.-e (Optical properties of bulk materials and thin films)