The active role played by nonmagnetic Sr in magnetostructural coupling in SrTcO<sub>3</sub> from first principles期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

The active role played by nonmagnetic Sr in magnetostructural coupling in SrTcO₃ from first principles

Authors:	Chun-Lan Ma Yan ZhuTao-Cheng Zang Xiao-Dan Wang

Affiliation:	^a School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215011, China ^b College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China

Abstract:	The total energies and structural parameters of SrTcO₃ are calculated by means of the generalized gradient approximation (GGA) plus on-site Coulomb interaction corrections (GGA+U) method. G-type antiferromagnetic (G-AFM) is found to be ground state, in consistence with the previous experimental result. The distortions around Sr and Tc upon magnetic transition are compared and the change of distortion for SrO bond upon magnetic transition is found to be 25.83 times of the change for TcO bond. Our results point to an active role played by Sr in magnetostructural coupling in SrTcO₃.

Keywords:	SrTcO₃ Perovskite Magnetostructural coupling mmlsi2" class=" mathmlsrc" onclick=" submitCitation('/science?_ob=MathURL& _method=retrieve& _eid=1-s2.0-S0375960111010048& _mathId=si2.gif& _pii=S0375960111010048& _issn=03759601& _acct=C000069490& _version=1& _userid=6211566& md5=6676add88f6e83d61516f5e2376e4230')" style=" cursor:pointer " alt=" Click to view the MathML source" title=" Click to view the MathML source" > formulatext" title=" click to view the MathML source" >GGA+U method
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