Hybrid density-functional calculations of phonons in LaCoO3

Article

关键词: SPIN-STATE TRANSITION;    METAL TRANSITION;    EXCHANGE;   

DOI  :  10.1103/PhysRevB.82.224301

来源: SCIE

【 摘 要 】

Phonon frequencies at Gamma point in nonmagnetic rhombohedral phase of LaCoO3 were calculated using density-functional theory with hybrid exchange correlation functional PBE0. The calculations involved a comparison of results for two types of basis functions commonly used in ab initio calculations, namely, the plane-wave approach and linear combination of atomic orbitals, as implemented in VASP and CRYSTAL computer codes, respectively. A good qualitative, but also within an error margin of less than 30%, a quantitative agreement was observed not only between the two formalisms but also between theoretical and experimental phonon frequency predictions. Moreover, the correlation between the phonon symmetries in cubic and rhombohedral phases is discussed in detail on the basis of group-theoretical analysis. It is concluded that the hybrid PBE0 functional is able to predict correctly the phonon properties in LaCoO3.

【 授权许可】

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