Xie Weiwei, Winiarski Michał J, Klimczuk Tomasz, Cava R J
Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA.
Dalton Trans. 2017 May 30;46(21):6835-6838. doi: 10.1039/c7dt00781g.
Following the predictions of total energy calculations, a tetragonal SrMnP phase is proposed and successfully formed under high pressure. At ambient pressure, SrMnP adopts the primitive trigonal LaO structure type (space group P3[combining macron]m1). However, the results of total energy calculations indicate that SrMnP should be more stable in the tetragonal ThCrSi structure type (space group I4/mmm) than in its known trigonal structure, thus motivating our synthetic experiments. Guided by these calculations, a new tetragonal polymorph of SrMnP was found under the relatively mild conditions of 5 GPa applied pressure at a temperature of 900 °C through the transformation of the ambient pressure trigonal form. The new polymorph has the body centered tetragonal ThCrSi structure type, as predicted. The electronic structure calculations indicate the likelihood of antiferromagnetic, semiconducting properties for the high pressure SrMnP phase.
根据总能计算的预测，提出了一种四方相的SrMnP，并在高压下成功合成。在常压下，SrMnP采用原始三角LaO结构类型（空间群P3[macron]m1）。然而，总能计算结果表明，SrMnP在四方ThCrSi结构类型（空间群I4/mmm）中应比其已知的三角结构更稳定，从而推动了我们的合成实验。在这些计算的指导下，通过常压三角相的转变，在5 GPa的施加压力和900 °C的温度这一相对温和的条件下发现了一种新的四方相SrMnP多晶型物。如预测的那样，新的多晶型物具有体心四方ThCrSi结构类型。电子结构计算表明高压SrMnP相具有反铁磁、半导体性质的可能性。
