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

doi:10.1088/1674-1056/23/4/047101

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 (刘其军), Zhang Ning-Chao (张宁超), Liu Fu-Sheng (刘福生), Liu Zheng-Tang (刘正堂) 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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Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations

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