Prediction of the phase transition from ferromagnetic perovskite to non-magnetic post-perovskite in SrRuO3 : A first-principles study |
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| Authors: | Yongmao Cai Xing Ming Fei Du Chunzhong Wang |
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| Affiliation: | a College of Materials Science and Engineering, Jilin University, Changchun 130012, People’s Republic of Chinab College of Physics/State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of Chinac College of Physical Science and Technology, Huanggang Normal University, Huanggang 438000, People’s Republic of China |
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| Abstract: | 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. |
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| Keywords: | A. SrRuO3 B. High pressure D. Phase transition E. Density functional theory |
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