2017
DOI: 10.1103/physrevb.96.094109
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Strain-phonon coupling in (111)-oriented perovskite oxides

Abstract: Strain-phonon coupling, in terms of the shift in phonon frequencies under biaxial strain, is studied by density functional theory calculations for twenty perovskite oxides strained in their (111)-and (001)-planes. While the strain-phonon coupling under (001)-strain follows the established, intuitive trends, the response to (111)-strain is more complex. Here we show that strain-phonon coupling under (111)-strain can be rationalized in terms of the Goldschmidt tolerance factor and the formal cation oxidation sta… Show more

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Cited by 9 publications
(9 citation statements)
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“…We note that rotations in (1 1 1)-oriented LAO are found by DFT to increase close to linear with amount of tensile strain [22], allowing us to extrapolate an expected 10.3° rotational angle for LSMO on DSO. In (0 0 1)-oriented thin films, the effective rotations are larger around the most tensile strained direction [36]. Assuming this is also true for (1 1 1)-oriented LSMO, the rotations should be largest around the a pc and b pc directions (a pc = b pc = 3.96 whilst c pc = 3.89).…”
Section: Resultsmentioning
confidence: 84%
“…We note that rotations in (1 1 1)-oriented LAO are found by DFT to increase close to linear with amount of tensile strain [22], allowing us to extrapolate an expected 10.3° rotational angle for LSMO on DSO. In (0 0 1)-oriented thin films, the effective rotations are larger around the most tensile strained direction [36]. Assuming this is also true for (1 1 1)-oriented LSMO, the rotations should be largest around the a pc and b pc directions (a pc = b pc = 3.96 whilst c pc = 3.89).…”
Section: Resultsmentioning
confidence: 84%
“…)a pc pseudohexagonal cells with 120 atoms. The in-plane a and b vectors of the supercells were fixed to be equal to the DFT-calculated bulk values of the substrate materials, while the out-of-plane c vector was allowed to relax [54]. Brillouin zone integration was done on a -centered 3 × 3 × 3 k-point mesh for the strained LFO supercells.…”
Section: Methodsmentioning
confidence: 99%
“…In particular, en route to the two-dimensional limit from the three-dimensional limit, one may encounter "hidden" topological states 92 in the electronic band structure. There is now a rather vast literature on predicted topological states in [111] grown pyrochlore iridate thin films [92][93][94][95][96][97] , and other related systems [28][29][30][31]36,[42][43][44][98][99][100][101][102][103][104][105][106][107] . As we mentioned in the introduction, it is not our intent to provide a comprehensive review, but rather highlight the richness of possibilities in this system.…”
Section: [111] Pyrochlore Latticementioning
confidence: 99%