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首页> 外文期刊>The Journal of Chemical Physics >First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminated cubic-phase BaTiO3(001) surfaces
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First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminated cubic-phase BaTiO3(001) surfaces

机译：第一种原理研究BaO和TiO2封端的立方体BATIO3（001）表面上的3D过渡金属吸附

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The deposition of transition metals (TM) on barium titanate (BaTiO3, BTO) surfaces is involved in the development of several BTO-based devices, such as diodes, catalysts, and multiferroics. Here, we employ density functional theory to investigate the adsorption of 3d TM on both BaO- (type-I) and TiO2-terminated (type-II) surfaces of cubic BaTiO3(001) at low levels of surface coverage, which is important to comprehend the initial stages of the formation and growth of TM overlayers on BTO. The most stable adsorption site is identified for each adatom on both surfaces. Our discussion is based on analyses of structural distortions, Bader charge, electron density difference, magnetic moments, work function, density of states, and adsorption energies. For the type-I surface, most of the adatoms bind covalently on top of the surface oxygens, except for Sc, Ti, and V atoms, which adsorb preferentially on the bridge site, between O ions, to form two polar TM-O bonds. On the type-II surface, the TM are located at the fourfold hollow site, which allows the formation of four TM-O interactions that are predominantly ionic. Upon the adsorption, we noticed the formation of in-gap states originated mostly from the adatom. When electrons are transferred to the substrates, their conduction bands become partially occupied and metallic. We observed a decrease in the work function of the type-II surface that is fairly proportional to the charge gained, which suggests that the BTO work function can be manipulated by the controlled deposition of TM.
机译：上钛酸钡的过渡金属（TM）（钛酸钡，BTO）的沉积表面参与几种基于BTO-器件，诸如二极管，催化剂和multiferroics的发展。在这里，我们采用密度泛函理论研究在两个BaO-（I型）和TiO 2基封端的（II型）的3d TM的吸附在表面覆盖率，这是重要的低水平立方的BaTiO 3（001）的表面理解的形成和TM覆盖层的生长在BTO的初始阶段。最稳定的吸附位被确定为两面各吸附原子。我们的讨论是基于结构扭曲，贝德电荷，电子密度差，磁矩，功函数，态密度，和吸附能的分析。对于I型表面，大部分吸附原子的结合共价表面上氧的顶部，除钪，钛，和V原子，其中优先吸附在桥部位，氧离子之间，以形成两个极性TM-O键。对II型面中，TM位于所述四倍中空部位，允许四个TM-O间的相互作用的主要的离子的形成。一旦吸附，我们注意到的隙内状态起源大多来自于吸附原子的形成。当电子被转移到基底，它们的导通带变得部分地占用和金属的。我们观察到在II型表面的功函数是相当正比于所取得的电荷，这表明工作BTO功能可以通过TM的控制的沉积被操纵的降低。

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