Structural and electronic properties of Fe monolayer on BaTiO3(0 0 1).
作者： Przemysław Piekarz , Paweł Wiśniewski , Mariana Derzsi
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摘要: The structural, electronic, and phonon properties of the BaTiO3(0 0 1) surface Fe/BaTiO3(0 0 1) interface have been studied within density functional theory. Attention is paid to lattice instabilities (soft modes) that induce ferroelectric distortions in interface. A phonon-induced monoclinic (Cm) thin-film counterpart low-temperature rhombohedral (R3m) bulk BaTiO3 phase found. changes crystal structure, electronic states, atomic charges, magnetic moments associated with are discussed comparing results standard GGA hybrid DFT calculations. magnetoelectric coupling at investigated by analysis on Fe Ti atoms induced displacements perpendicular parallel surface.
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