Magnetic properties and electronic structure of the LaGaO3 perovskite doped with nickel |
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| Authors: | N V Chezhina É V Bodritskaya N A Zhuk V V Bannikov I R Shein A L Ivanovski? |
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| Institution: | (1) St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, 199034, Russia;(2) Syktyvkar State University, Oktyabr’skiĭ pr. 55, Syktyvkar, 167000, Komi Republic, Russia;(3) Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, ul. Pervomaĭskaya 91, Yekaterinburg, 620041, Russia |
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| Abstract: | Solid solutions of the composition LaGa1 ? x Ni x O3 (0.01 ≤ x ≤ 0.10) are synthesized, and their magnetic and electrical properties are investigated. It is established that the ground state of the Ni(III) atoms is the low-spin state 2 E g ; however, in the temperature range under investigation, there occurs the 2 E g ? 4 T 1g spin equilibrium. An increase in the nickel concentration leads to an increase in the electron conduction of the solid solutions. The band structure of the LaGa0.5Ni0.5O3 model compound is calculated using the ab initio full-potential linearized augmented-plane-wave method within the generalized gradient approximation (FLAPWGGA). It is shown that the dominant role in the variations observed in the magnetic and electrical properties of the nonmagnetic semiconductor LaGaO3 upon doping with nickel is played by the Ni 3d(e g ↑, ↓) states. |
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