Spin-state transitions in CaFeSi_2O_6 and NaFeSi_2O_6 under pressure

S. V. Streltsov; N. A. Skorikov

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Spin-state transitions in CaFeSi_2O_6 and NaFeSi_2O_6 under pressure

机译：CaFeSi_2O_6和NaFeSi_2O_6在压力下的自旋态转变

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The spin-state transitions in Fe-based clinopyroxenes are predicted and investigated with the use of the band structure calculations within GGA + U approach. The transitions were found to be of first order with critical pressures P_c ~ 40 GPa for CaFeSi_2O_6 and P_c ~ 60 GPa for NaFeSi_2O_6. The spin-state transitions are accompanied by 4% change in the lattice volume for both compounds. The present study will motivate further experimental and theoretical investigations of the spin-state transitions in pyroxenes.

机译：通过使用GGA + U方法中的能带结构计算，可以预测和研究铁基斜茂铁中的自旋态跃迁。发现过渡是一阶的，对于CaFeSi_2O_6为临界压力P_c〜40 GPa，对于NaFeSi_2O_6为P_c〜60 GPa。自旋态跃迁伴随着两种化合物晶格体积的4％变化。本研究将激发对辉石自旋态转变的进一步实验和理论研究。

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来源
《Physical review》 |2011年第21期|p.214407.1-214407.4|共4页
作者
S. V. Streltsov; N. A. Skorikov;
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作者单位

Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russia,Ural Federal University, Mira St. 19, 620002 Ekaterinburg, Russia;

Institute of Metal Physics, S. Kovalevskoy St. 18, 620990 Ekaterinburg, Russia;

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magnetic phase boundaries (including magnetic transitions, metamagnetism, etc.);

机译：磁相边界（包括磁跃迁;超磁性等）;

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Spin-state transitions in CaFeSi_2O_6 and NaFeSi_2O_6 under pressure

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