Ab initio study of lattice dynamics of CsH2PO4 and CsD2PO4 crystals

作者：Shchur Ya^*; Bryk T; Klevets I; Kityk A V

来源：Computational Materials Science, 2016, 111: 301-309.

DOI：10.1016/j.commatsci.2015.09.014

• Lattice dynamics
• Density functional theory
• Ferroelectric
• Phonon frequency
• Elastic constant
• CsH2PO4

Lattice dynamics of CsH2PO4 and CsD2PO4 crystals has been studied by density functional theory in two structural phases (P2(1/)m and P2(1)). The bulk crystal structure, electronic band structure, phonon spectra in different symmetry points and directions of Brillouin zone, density of states and partial density of states have been calculated. The lattice instability at Brillouin zone boundary close to (1/2, 0,1/2) and (0, 0,1/2) points has been found in paraelectric P2(1)/m phase of both title crystals. The detailed interpretation of spectroscopic experimental data is performed basing on simulated vibrational spectra. The matrices of elastic constants, piezoelectric coefficients and temperature dependent heat capacity are calculated.

• 出版日期2016-1