Theoretical calculations of the spin-Hamiltonian parameters for the tetragonal Dy3+ center in HfSiO4 crystal

Structural parameters, elastic, mechanical, electronic, chemical bonding, and optical properties of tetragonal HfSiO 4 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the firstprinciples density-functional theory. The ground-state properties obtained by minimizing the total energy are in agreement with the available experimental and theoretical data. This compound is found to be mechanically stable, and we have obtained the bulk, shear, and Young's modulus; Poisson's coefficient; and Lamé's constants. We have estimated the Debye temperature of tetragonal HfSiO 4 from the acoustic velocity. Electronic and chemical bonding properties have been studied. Moreover, the complex dielectric function, refractive index, extinction coefficient, absorption coefficient, energy-loss spectrum, optical reflectivity, and complex conductivity function are calculated and analyzed.

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First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4

Liu

Feng

et al. 2012

Braz J Phys

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A theoretical investigation of the spin-Hamiltonian parameters for Dy3+ ion in CaWO4 crystal

Yang

Zheng

Liu

et al. 2010

Physica B: Condensed Matter

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Theoretical calculations of the spin-Hamiltonian parameters for the tetragonal Dy3+ center in HfSiO4 crystal

Cited by 2 publications

References 26 publications

First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4

First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4

A theoretical investigation of the spin-Hamiltonian parameters for Dy3+ ion in CaWO4 crystal

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