期刊
PHYSICAL REVIEW LETTERS
卷 84, 期 7, 页码 1603-1606出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.84.1603
关键词
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The cooperative Jahn-Teller coupling between the Mn e(g) electrons and the oxygen octahedral distortions in LaMnO3 is studied using ab initio density-functional calculations and tight-binding models. The linear and quadratic vibronic coupling parameters are calculated using density-functional methods. It is shown that the cooperative Jahn-Teller coupling, primarily due to the interoctahedral electron hopping (band structure term), leads to the ordering of the octahedral distortion and simultaneously to orbital ordering. The coupling results in a two-minima adiabatic potential surface in the solid, instead of the three-minima Mexican-hat surface for the isolated octahedron.
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