中国物理B ›› 2015, Vol. 24 ›› Issue (9): 96201-096201.doi: 10.1088/1674-1056/24/9/096201

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

Elastic properties and electronic structures of lanthanide hexaborides

段婕a, 周彤a, 张莉a, 杜际广b, 蒋刚a, 王宏斌a   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
    b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China
  • 收稿日期:2015-01-22 修回日期:2015-04-24 出版日期:2015-09-05 发布日期:2015-09-05

Elastic properties and electronic structures of lanthanide hexaborides

Duan Jie (段婕)a, Zhou Tong (周彤)a, Zhang Li (张莉)a, Du Ji-Guang (杜际广)b, Jiang Gang (蒋刚)a, Wang Hong-Bin (王宏斌)a   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
    b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China
  • Received:2015-01-22 Revised:2015-04-24 Online:2015-09-05 Published:2015-09-05
  • Contact: Zhang Li E-mail:lizhang@scu.edu.cn

摘要: The structural, elastic, and electronic properties of a series of lanthanide hexaborides (LnB6) have been investigated by performing ab initio calculations based on the density functional theory using the Vienna ab initio simulation package. The calculated lattice and elastic constants of LnB6 are in good agreement with the available experimental data and other theoretical results. The polycrystalline Young's modulus, shear modulus, the ratio of bulk to shear modulus B/G, Poisson's ratios, Zener anisotropy factors, as well as the Debye temperature are calculated, and all of the properties display some regularity with increasing atomic number of lanthanide atoms, whereas anomalies are observed for EuB6 and YbB6. In addition, detailed electronic structure calculations are carried out to shed light on the peculiar elastic properties of LnB6. The total density of states demonstrates the existence of a pseudogap and indicates lower structure stability of EuB6 and YbB6 compared with others.

关键词: elastic properties, electronic structure, ab initio calculations, thermodynamic properties

Abstract: The structural, elastic, and electronic properties of a series of lanthanide hexaborides (LnB6) have been investigated by performing ab initio calculations based on the density functional theory using the Vienna ab initio simulation package. The calculated lattice and elastic constants of LnB6 are in good agreement with the available experimental data and other theoretical results. The polycrystalline Young's modulus, shear modulus, the ratio of bulk to shear modulus B/G, Poisson's ratios, Zener anisotropy factors, as well as the Debye temperature are calculated, and all of the properties display some regularity with increasing atomic number of lanthanide atoms, whereas anomalies are observed for EuB6 and YbB6. In addition, detailed electronic structure calculations are carried out to shed light on the peculiar elastic properties of LnB6. The total density of states demonstrates the existence of a pseudogap and indicates lower structure stability of EuB6 and YbB6 compared with others.

Key words: elastic properties, electronic structure, ab initio calculations, thermodynamic properties

中图分类号:  (Elasticity)

  • 62.20.D-
71.15.-m (Methods of electronic structure calculations) 31.15.A- (Ab initio calculations) 05.70.-a (Thermodynamics)