کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1593781 | 1002715 | 2011 | 4 صفحه PDF | دانلود رایگان |
The phase transition in the perovskite (Pv) SrRuO3 under pressure has been studied by using first-principles calculations based on density functional theory. The post-perovskite (Ppv) phase transition of SrRuO3 will take place under hydrostatic pressure of about 40 GPa. The stability of Ppv- SrRuO3 is justified by the enthalpy calculations, and this phase transition accompanies volume disconnection and magnetic moment collapses. The crystallographic data and the electronic structure of Ppv- SrRuO3 are also predicted. The crystal structure of Ppv- SrRuO3 is similar to that of Ppv- CaRuO3. A non-magnetic ground state is found in Ppv- SrRuO3. The strong hybridization of Ru and O is evident in the electronic structures of both phases. We expect that these results will help further understanding of SrRuO3 under high pressure.
► The post-perovskite (Ppv) phase transition of SrRuO3 has been predicted.
► The Ppv phase transition accompanies volume disconnection and magnetic moment collapses.
► The crystallographic data and the electronic structure of Ppv- SrRuO3 have been revealed.
Journal: Solid State Communications - Volume 151, Issue 10, May 2011, Pages 798–801