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Chin. Phys. B, 2014, Vol. 23(4): 047101    DOI: 10.1088/1674-1056/23/4/047101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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

Liu Qi-Juna, Zhang Ning-Chaoa, Liu Fu-Shenga, Liu Zheng-Tangb
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
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.
Keywords:  density-functional theory      optical properties      elastic constants      monoclinic HfO2  
Received:  30 July 2013      Revised:  27 September 2013      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.22.+i (Electronic structure of liquid metals and semiconductors and their Alloys)  
  62.20.dq (Other elastic constants)  
Fund: 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).
Corresponding Authors:  Liu Qi-Jun     E-mail:  qijunliu@home.swjtu.edu.cn
About author:  71.15.Mb; 71.22.+i; 62.20.dq

Cite this article: 

Liu Qi-Jun, Zhang Ning-Chao, Liu Fu-Sheng, Liu Zheng-Tang Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations 2014 Chin. Phys. B 23 047101

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