This article is cited in 19 papers

Many-electron model of band structure and metal-insulator transition under pressure in FeBO$_{3}$

S. G. Ovchinnikov

L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk

Abstract: A many-electron model is proposed for the band structure of FeBO$_{3}$ with regard to strong electron correlations in the $d^4, d^5$, and $d^6$ configurations. Under normal conditions, FeBO$_{3}$ is characterized by a dielectric charge-transfer gap in the strong correlation regime $U\gg W$. With increasing pressure, not only does the $d$-band $W$ width grow but simultaneously the effective Hubbard parameter $U_{\rm eff}$ sharply drops, which is due to the crossover of high-spin and low-spin ground state terms of the Fe$^{2+}$, Fe$^{3+}$, and Fe$^{4+}$ ions. It is predicted that a transition from the semiconducting antiferromagnetic state to the metallic paramagnetic state will occur in the high-pressure phase with increasing temperature.

PACS: 75.30.Hr, 75.50.Ee

Received: 05.05.2003
Revised: 19.05.2003

 English version: Journal of Experimental and Theoretical Physics Letters, 2003, 77:12, 676–679

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