First principles study of Mn impurities in PbTiO3 and PbZrO3

被引：19

作者：

Boonchun, Adisak ^{[1
]}

Smith, M. F.

Cherdhirunkorn, B.

Limpijumnong, Sukit

机构：

[1] Suranaree Univ Technol, Sch Phys, Nakhon Ratchasima 30000, Thailand

[2] Natl Synchrotron Res Ctr, Nakhon Ratchasima 30000, Thailand

[3] Thammasat Univ, Dept Phys, Pathum Thani 12121, Thailand

来源：

JOURNAL OF APPLIED PHYSICS | 2007年 / 101卷 / 04期

关键词：

D O I：

10.1063/1.2654120

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A first principles study of an Mn impurity in PbTiO3 and PbZrO3 has been carried out to determine its favorable location and its electronic and magnetic properties. We find that it is energetically favorable for the Mn atom to substitute for Ti/Zr (as opposed to substituting for Pb and O or to residing in an interstitial position) under all equilibrium crystal growth conditions. The Mn defect mainly occurs as neutral-charge Mn substitute Ti/Zr, which has a total electron spin of 3/2. When no other impurities are present, a small concentration of charged Mn impurities that also form tends to make the sample slightly p type (n type) in oxygen-rich (poor) equilibrium growth conditions.

引用

页数：7

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