| 骆最芬,范梦慧,岑伟富.FERE法研究MxOy(M=Sc、Ti、V、Cr、Mn、Fe、Co、Ni)形成能[J].井冈山大学自然版,2016,(4):9-12 |
| FERE法研究MxOy(M=Sc、Ti、V、Cr、Mn、Fe、Co、Ni)形成能 |
| STUDY THE FORMATION ENERGY OF MxOy(M=Sc、Ti、V、Cr、Mn、Fe、Co、Ni) BY USING FITTED ELEMENTAL-PHASE REFERENCE ENERGIES |
| 投稿时间：2015-12-17 修订日期：2016-03-10 |
| DOI：10.3969/j.issn.1674-8085.2016.04.003 |
| 中文关键词: MxOy 形成能 GGA+U FERE方法 修正 |
| 英文关键词: MxOy the formation energy GGA+U fitted elemental-phase reference energies correction |
| 基金项目:贵州省科学技术基金项目（黔科合J字LKM[2013]15号）；贵州省科学技术基金项目（黔科合LH字[2015]7218） |
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| 中文摘要: |
| 采用密度泛函理论（DFT）中的广义梯度近似法（GGA+U）对氧化物MxOy（M=Sc、Ti、V、Cr、Mn、Fe、Co、Ni）进行几何结构优化，然后计算其总能，根据形成能与总能的关系求出它们的形成能，再用FERE（Fitted Elemental-phase Reference Energies）方法对形成能进行修正。结果表明：修正后，每个单胞形成能相对实验值的平均绝对偏差由0.59 eV降低到0.46 eV，其中Ti-O、V-O、Co-O和Ni-O化合物的形成能修正值更接近实验值；而其他元素氧化物的形成能修正值相对于实验值的平均绝对偏差略有增大。 |
| 英文摘要: |
| Using generalized gradient approximation +U (GGA+U) within the framework of the density functional theory (DFT) to optimize geometric structures of MxOy (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni) and calculate their total energies. The formation energies are calculated based on the total energies, and corrected by the fitted elemental-phase reference energies (FERE). The results show that the average absolute deviation values relative to the experimental values of formation energies of each unit cell are lowered from 0.59 eV to 0.46 eV after corrections. The corrected values of the formation energy of compounds of Ti-O, V-O, Co-O and Ni-O are closer to the experimental values of MxOy; but those of the other oxides relative to the experimental values are slightly increased. |
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