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

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...

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Bibliographic Details
Published in	中国物理B：英文版 no. 4; pp. 496 - 503
Main Author	刘其军张宁超刘福生刘正堂
Format	Journal Article
Language	English
Published	01.04.2014
Subjects	二氧化铪光学性质单斜晶弹性性质有效电荷电子结构第一原理计算结构性质
Online Access	Get full text
ISSN	1674-1056 2058-3834
DOI	10.1088/1674-1056/23/4/047101

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Summary:	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, Lam6 constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work.
Bibliography:	11-5639/O4 density-functional theory, optical properties, elastic constants, monoclinic HfO2 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, Lam6 constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work.
ISSN:	1674-1056 2058-3834
DOI:	10.1088/1674-1056/23/4/047101