Electron localization: Band-by-band decomposition and application to oxides

Article

关键词: MECHANICAL POSITION-OPERATOR;    BORN EFFECTIVE CHARGES;    MACROSCOPIC POLARIZATION;    1ST-PRINCIPLES;    INSULATORS;    PHASE;   

DOI  :  10.1103/PhysRevB.66.235113

来源: SCIE

【 摘 要 】

Using a plane-wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more complex than the decomposition of the spontaneous polarization (a related concept), because of the interband coupling. We show its interpretation in terms of Wannier functions and clarify the effect of the pseudopotential approximation. We treat the case of different oxides: BaO, alpha-PbO, BaTiO3, and PbTiO3. We also investigate the variation of the localization tensor during the ferroelectric phase transitions of BaTiO3 as well as its relationship with the Born effective charges.

【 授权许可】

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