镍和铜空位形成能的表面修正和非谐修正的结合：弥补密度泛函理论与实验之间的差距
Incorporation of surface correction and anharmonic correction to vacancy formation energy for nickel and copper: bridging the gap between Density Functional Theory and experiment
摘要：
用密度泛函理论（DFT）计算了镍（Ni）和铜（Cu）等过渡金属的空位形成焓（H_fv）。结果表明，对于这些金属，DFT大大低估了H_fv。本工作的目的是弥合DFT计算和实验的估计之间的差距。这种差异的来源被确定为有关的开放的表面一样的区域周围的空位，和温度引起的非谐贡献。对H_fv的表面相关修正已经通过最初由Mattsson等人[Phys.Rev.B73（2006）195123]提出并随后由Nandi等人[J.Phys.1996]修改的基于jelvis的模型来估计。Cond.马太福音22（2010）345501]。本文用密度泛函微扰理论估计了温度引起的非谐效应对H_fv的贡献。最后指出，将表面修正和非谐修正结合到Hfv中，能使计算结果与实验数据更好地吻合。
英文摘要：
Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for these metals, H_fv is underestimated considerably by DFT. The aim of the present work is to bridge the gap between the estimates made by DFT calculations and experiments. The sources of this discrepancy are identified as to be related to the opening up of the surface like region surrounding the vacancy, and the temperature induced anharmonic contribution. The surface related correction to H_fv has been estimated by a jellium based model originally proposed by Mattsson et al. [Phys. Rev. B 73 (2006) 195123] and subsequently modified by Nandi et al. [J. Phys.:Cond. Matt. 22 (2010) 345501]. In this paper, we have estimated the temperature induced anharmonic contribution to H_fv using density functional perturbation theory. Finally, it is shown that incorporation of both the surface correction and anharmonic correction to H_fv, results in a better agreement with the experimental data.
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