The Structural, Electronic and Elastic Properties, and the Raman Spectra of Orthorhombic CaSnO3 through First Principles Calculations
A. Yangthaisong**
Computational Materials and Device Physics Group, Department of Physics, Faculty of Science, Ubon Ratchathani University, Ubonratchathani 34190, Thailand
Abstract：First principles calculations based on the density functional theory of the electronic structure, elastic and lattice vibrational properties of orthorhombic CaSnO3 are carried out using standard functional approximation and density functional perturbation theory. The results show that CaSnO3 is an insulator with an indirect local density approximation and generalized gradient approximation gap of 3.10(2.69) eV. In addition, the Raman vibration modes of CaSnO3 are determined by the calculated phonon frequencies at the gamma point, where the prominent peaks of the Raman spectra of CaSnO3 coinciding with the calculated frequencies can be assigned.
(Vibrational and rotational structure, infrared and Raman spectra)
引用本文:
. [J]. 中国物理快报, 2013, 30(7): 77101-077101.
A. Yangthaisong . The Structural, Electronic and Elastic Properties, and the Raman Spectra of Orthorhombic CaSnO3 through First Principles Calculations. Chin. Phys. Lett., 2013, 30(7): 77101-077101.
2013, Vol. 30 
