中国物理B ›› 2014, Vol. 23 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/23/4/047101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations

刘其军a, 张宁超a, 刘福生a, 刘正堂b   

  1. a Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology,Southwest Jiaotong University, Chengdu 610031, China;
    b State Key Laboratory of Solidification Processing, School of Materials Science and Engineering,Northwestern Polytechnical University, Xi'an 710072, China
  • 收稿日期:2013-07-30 修回日期:2013-09-27 出版日期:2014-04-15 发布日期:2014-04-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11347199, 11072225, 10874141, and 10974160), the Specialized Research Fund for Doctoral Program of Higher Education of China (Grant No. 20130184120028), the National Basic Research Program of China (Grant No. 2011CB808201), and the Fundamental Research Funds for the Central Universities, China (Grant Nos. SWJTU112T23 and 2682013CX054).

Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations

Liu Qi-Jun (刘其军)a, Zhang Ning-Chao (张宁超)a, Liu Fu-Sheng (刘福生)a, Liu Zheng-Tang (刘正堂)b   

  1. a Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology,Southwest Jiaotong University, Chengdu 610031, China;
    b State Key Laboratory of Solidification Processing, School of Materials Science and Engineering,Northwestern Polytechnical University, Xi'an 710072, China
  • Received:2013-07-30 Revised:2013-09-27 Online:2014-04-15 Published:2014-04-15
  • Contact: Liu Qi-Jun E-mail:qijunliu@home.swjtu.edu.cn
  • About author:71.15.Mb; 71.22.+i; 62.20.dq
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11347199, 11072225, 10874141, and 10974160), the Specialized Research Fund for Doctoral Program of Higher Education of China (Grant No. 20130184120028), the National Basic Research Program of China (Grant No. 2011CB808201), and the Fundamental Research Funds for the Central Universities, China (Grant Nos. SWJTU112T23 and 2682013CX054).

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摘要： First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lamé constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work.

关键词: density-functional theory, optical properties, elastic constants, monoclinic HfO2

Abstract: First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lamé constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work.

Key words: density-functional theory, optical properties, elastic constants, monoclinic HfO2

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.22.+i (Electronic structure of liquid metals and semiconductors and their Alloys) 62.20.dq (Other elastic constants)