Structure and magnetic order in Mn8Ga5
详细信息 查看全文
- 作者：P. Tozman ; tozmanp@tcd.ie" class="auth_mail" title="E-mail the corresponding author ; J.M.D. Coey ; Z. Gercsi
- 关键词：DFT ; Diffraction ; Magnetization ; Phase diagram
- 刊名：Acta Materialia
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：113
- 期：Complete
- 页码：147-154
- 全文大小：3182 K
文摘
The structural and magnetic properties of the binary Mn8Ga5 are investigated experimentally and by using density functional theory for the first time. Total energy arguments based on electronic structure calculations predict a Cu9Al4-type structure d="mmlsi1" class="mathmlsrc">mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S1359645416303214&_mathId=si1.gif&_user=111111111&_pii=S1359645416303214&_rdoc=1&_issn=13596454&md5=bf603a3e42be39fd552eb155e80f26ea">mg class="imgLazyJSB inlineImage" height="17" width="47" alt="View the MathML source" title="View the MathML source" src="/sd/grey_pxl.gif" data-inlimgeid="1-s2.0-S1359645416303214-si1.gif"> mathContainer hidden">mathCode"><math altimg="si1.gif" overflow="scroll"><mrow><mrow><mo>(mo><mrow><mi>Pmi><mrow><mover accent="true"><mn>4mn><mo>¯mo>mover>mrow><mn>3mn><mi>mmi>mrow><mo>)mo>mrow>mrow>math> rather than the previously suggested Zn8Cu5-type structure. The most stable ordered atomic configuration strongly resembles that of the layered tetragonal L10 structure. Our results suggest that the high temperature σ2 and σ3 phases only differ in the degree of atomic order without change in crystal symmetry. Ferrimagnetic order with a magnetization that is highly sensitive to antisite-type atomic disorder is predicted and confirmed experimentally.