Moscow University Physics Bulletin

, Volume 72, Issue 6, pp 591–594 | Cite as

Calculations of Structural, Electronic, Chemical Bonding, and Optical Properties of Orthorhombic CsAlTiO4

  • Wei Zeng
  • Qi-Jun Liu
  • Zheng-Tang Liu
Condensed Matter Physics


Structural parameters, electronic, chemical bonding and optical properties of orthorhombic CsAlTiO4 are studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The equilibrium lattice constants, bulk modulus and electronic structure are obtained. To our knowledge, no data are available in literature of orthorhombic CsAlTiO4 with Pnma space group for comparison. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. The complex dielectric functions are calculated and we have explained the origins of spectral peaks.


density-functional theory electronic structure optical properties orthorhombic CsAlTiO4 


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© Allerton Press, Inc. 2017

Authors and Affiliations

  1. 1.Teaching and Research Group of Chemistry, College of Medical TechnologyChengdu University of Traditional Chinese MedicineChengduChina
  2. 2.Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and TechnologySouthwest Jiaotong UniversityChengduChina
  3. 3.State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi’anChina

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