Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    AB-INITIO;    FERROELECTRIC CAPACITORS;    ELECTRONIC-PROPERTIES;    INDUCED DEGRADATION;    BASIS-SET;    PEROVSKITE;    OXIDES;   

DOI  :  10.1103/PhysRevB.94.245425

来源: SCIE

【 摘 要 】

We study theoretically metallization and polarization enhancement effects of H adsorption at the TiO2-terminated (001) BaTiO3 (BTO) surface. The clean BTO slab does not polarize because the slab is too thin to support a ferroelectric state. We find that the metallization of the surface is a strong function of hydrogen coverage and that the insulating surfaces do not support a rumpling or polarization in BTO films, whereas all metallic surfaces do so. The donated charge from the adsorbed H transforms the TiO2 into a metallic capping layer, stabilizing the ferroelectric state.

【 授权许可】

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