Brazilian Journal of Physics

, Volume 42, Issue 1–2, pp 20–27 | Cite as

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

  • Qi-Jun Liu
  • Zheng-Tang Liu
  • Li-Ping Feng
  • Hao Tian
  • Wei Zeng
Condensed Matter
First Online:
Received:

Abstract

Structural parameters, elastic, mechanical, electronic, chemical bonding, and optical properties of tetragonal HfSiO4 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles 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 HfSiO4 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.

Keywords

Density-functional theory Elastic properties Optical properties Tetragonal HfSiO4 
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Notes

Acknowledgments

This work was financially supported by the Scholarship Award for Excellent Doctoral Student granted by the Ministry of Education, China, the National Natural Science Foundation of China (contract no. 50902110), the Doctorate Foundation of Northwestern Polytechnical University (contract no. cx201005), the 111 Project (contract no. B08040), and the Research Fund of the State Key Laboratory of Solidification Processing (NWPU), China (contract no. 58-TZ-2011).

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Copyright information

© Sociedade Brasileira de Física 2012

Authors and Affiliations

  • Qi-Jun Liu
    • 1
  • Zheng-Tang Liu
    • 1
  • Li-Ping Feng
    • 1
  • Hao Tian
    • 1
  • Wei Zeng
    • 2
  1. 1.State Key Lab of Solidification Processing, College of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’anPeople’s Republic of China
  2. 2.Medical Technique CollegeChengdu University of Traditional Chinese MedicineChengduPeople’s Republic of China

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