Theoretical investigation of iron incorporation in hexagonal barium titanate

被引：6
|
作者：
Adeagbo, Waheed A. [1 ]
Ben Hamed, Hichem [1 ]
Nayak, Sanjeev K. [2 ]
Boettcher, Rolf [3 ]
Langhammer, Hans T. [4 ]
Hergert, Wolfram [1 ]
机构：
[1] Martin Luther Univ Halle Wittenberg, Inst Phys, Von Seckendorff Pl 1, D-06120 Halle, Germany
[2] Univ Connecticut, Inst Mat Sci, Dept Mat Sci & Engn, Storrs, CT 06269 USA
[3] Univ Leipzig, Fac Phys & Earth Sci, Linnestr 5, D-04103 Leipzig, Germany
[4] Martin Luther Univ Halle Wittenberg, Inst Chem, Kurt Mothes Str 2, D-06120 Halle, Germany
来源：
PHYSICAL REVIEW B | 2019年 / 100卷 / 18期
关键词：
TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURE; ELECTRONIC-STRUCTURE; PEROVSKITE OXIDES; TRANSITION-METALS; DEFECTS; STABILIZATION; DFT;
D O I：
10.1103/PhysRevB.100.184108
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The incorporation of Fe impurities in hexagonal barium titanate is studied in the framework of density functional theory. Formation energies are calculated to find the most probable defect structure. The substitution of Fe at the two inequivalent Ti sites accompanied by oxygen vacancies in different positions is studied. Additionally, different charge states of defects are taken into account. The structural aspects of the different defects are also studied in detail. In summary, the theoretical results are in agreement with recent experimental results found by means of electron paramagnetic resonance.
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页数：11
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