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Crystal structure and properties of barium thorate BaThO$_3$ from first principles | | Alexander I. Lebedev
; | | Date: |
22 Feb 2013 | | Abstract: | The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is
calculated from first principles within the density functional theory. The
analysis of unstable modes in the phonon spectrum enables to determine the
symmetry of all possible distorted phases, calculate their energies, and show
that the ground-state structure of barium thorate is $Pbnm$. For this
structure, the static and optical dielectric constants, elastic moduli, heat
capacity, Raman spectra, and the energy band gap in the LDA and $GW$
approximations are calculated. The possibility of the structural phase
transitions in BaThO$_3$ is also discussed. | | Source: | arXiv, 1302.5614 | | Services: | Forum | Review | PDF | Favorites | |
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