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Article title THE ELECTRONIC STRUCTURE OF Ti4Fe2O BY THE AB INITIO BAND CALCULATION AND X-RAY INVESTIGATIONS
Authors A.A. Lavrent’ev, B.V. Gabrel’yan, P.N. Shkumat, I.Ya. Nikiforov, I.Yu. Zavalij, A.V. Izvekov, O.Yu. Xizhun
Section SECTION I. NANOELECTRONICS
Month, Year 04, 2011 @en
Index UDC 539.2;537.531
DOI
Abstract Experimental soft X-ray emission TiLα-, FeLα- and OKα-bands have been recorded. The modified ab initio augmented plane wave (APW) method has been used to calculate densities of states for the constituent atoms of the oxide. Data of the APW calculations of Ti4Fe2O, as well as a comparison on a common energy scale of the soft X-ray emission bands, reveal that the O2p-like states are located mainly at the bottom, whilst the Ti3d- and Fe3d-like states are the main contributions at the top of the valence band. The APW data reveal that the Fe3d*- and Ti3d*-like states are the principal contributions into the bottom of the conduction band.

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Keywords Electronic structure; density of the electronic states; X-ray emission spectra; oxides.
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