Structural and Electronic Properties of Cr Substituted Ti in Oxygen-Deficient Srtio3: Density Functional Theory Calculations

被引：0

作者：

Hussein, A. ^{[1
]}

Al-Hamadany, R. A. S. ^{[2
]}

Ahmadi, M. T. ^{[3
]}

机构：

[1] Urmia Univ, Fac Sci, Phys Dept, Orumiyeh, Iran

[2] Univ Thi Qar, Coll Educ Pure Sci, Dept Phys, Thi Qar 64001, Iraq

[3] Urmia Univ, Nanoelect Res Grp, Phys Dept, Orumiyeh, Iran

来源：

INTERNATIONAL JOURNAL OF MULTIPHYSICS | 2024年 / 18卷 / 03期

关键词：

DFT; SrTiO3; Oxygen vacancy; Transition metal; Binding Energy; DOPED SRTIO3; FILMS;

D O I：

暂无

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

Capacitors and gate dielectrics are just two examples of when strontium titanate's dielectric properties would be helpful. The electrical and structural characteristics of Cr-doped B-site SrTiO3 have been investigated using First-Principle simulation. Cr-Ti is a shallow acceptor because of the difference in valence between Ti and Cr; the results reveal that substituting a Ti ion Cr ion causes an internal strain originating from the offset between Ti-O and Cr-O bonding lengths. However, oxygen vacancy formation is significantly promoted in oxygen-poor environments. With a binding energy of 0.52 +/- 0.09 eV and no states in the gap, we discover that Vo o may be attached to Cr-Ti. We discussed how Cr-Ti could help counteract or capture oxygen vacancy effects.

引用

页码：1488 / 1493

页数：6

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