First-principles study of electronic, mechanical and optical properties of mixed valence SmB6

4th International Conference on Advanced Composite Materials and Manufacturing Engineering 2017

材料科学;化学

Xiao, Lihua^1,2,3 ; Su, Yuchang^2 ; Peng, Ping^4 ; Tang, Dongsheng^1

College of Physics and Information Science, Hunan Normal University, Changsha, China^1

School of Materials Science and Engineering, Central South University, Changsha, China^2

School of Materials and Metallurgical Engineering, Guizhou Institute of Technology, Guiyang, China^3

School of Materials Science and Engineering, Hunan University, Changsha, China^4

关键词: Absorbing coatings;    First principles;    First-principles study;    Mixed valence;    Near Infrared;    Theoretical hardness;    Visible light;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/207/1/012084/pdf
DOI  :  10.1088/1757-899X/207/1/012084

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The mechanical and optical properties, electronic structure, and theoretical hardness of mixed valence SmB6are calculated from first principles using density functional theory. The calculated results are in excellent agreement with previously reported experiments and theory. The band structures of SmB6reveal that this material has the qualities of a semiconductor with a minimum gap. The elastic constants, bulk modulus, shear modulus and Young's moduli of SmB6are obtained. The calculated results indicate that SmB6is a brittle material. The calculated theoretical hardness is 24.00 GPa. The optical properties of SmB6 are discussed in detail. It is shown that SmB6absorbs in the near infrared and visible light range. Therefore, SmB6has the potential to be used as a heat-absorbing coating in order to shield objects from solar heat radiation.