Electronic structure of LiMnO2: X-ray emission and photoelectron spectra and band structure calculations

V. R. Galakhov; M. A. Korotin; N. A. Ovechkina; E. Z. Kurmaev; V. S. Gorshkov; D. G. Kellerman; S. Bartkowski; M. Neumann

doi:10.1007/s100510050130

EPJ

Electronic structure of LiMnO₂: X-ray emission and photoelectron spectra and band structure calculations

V. R. Galakhov¹, M. A. Korotin¹, N. A. Ovechkina¹, E. Z. Kurmaev¹, V. S. Gorshkov², D. G. Kellerman², S. Bartkowski³ and M. Neumann³

¹ Institute of Metal Physics, Russian Academy of Sciences Ural Division, 620219 Yekaterinburg GSP-170, Russia
² Institute of Solid State Chemistry, Russian Academy of Sciences Ural Division, 620219 Yekaterinburg GSP-145, Russia
³ University of Osnabrück Fachbereich Physik, 49069 Osnabrück, Germany

Received: 15 March 1999
Revised: 14 July 1999
Published online: 15 March 2000

Abstract

The electronic structure of LiMnO₂ and Li₂MnO₃ was studied by means of X-ray photoelectron and soft X-ray emission spectroscopy. For LiMnO₂, LSDA and LSDA+U calculations were carried out. The LSDA+U calculations are in rather good agreement with the measured valence-band structure as well as with the magnetic and electrical properties of LiMnO₂. It is shown that the band gap in LiMnO₂ is determined by the charge-transfer effect.

PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 78.70.En – X-ray emission spectra and fluorescence / 79.60.-i – Photoemission and photoelectron spectra

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EPJ

Electronic structure of LiMnO2: X-ray emission and photoelectron spectra and band structure calculations

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Electronic structure of LiMnO₂: X-ray emission and photoelectron spectra and band structure calculations