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This article is cited in 2 scientific papers (total in 2 papers)
Metals
The structure of defects, the electron energy-band structure, and the semiconductor–metal transition in PrBaCo$_{2}$O$_{5.5}$ cobaltite: ab initio PAW approach
V. P. Zhukova, E. V. Chulkovbc a Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Yekaterinburg, Russia
b Saint Petersburg State University, St. Petrsburg, Russia
c Dpto. de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Ciencias Químicas, Aptdo. 1072, Donostia-San Sebastían, Basque Country, Spain
Abstract:
The calculations of electronic band structure of the cobaltite PrBaCo$_{2}$O$_{5+\delta}$ for the content of oxygen near 5.5 have been performed using the first-principle PAW method. It has been shown that the semiconductor-metal transition near 5 + $\delta$ = 5.5 is associated with the conversion of cobalt atoms in octahedral oxygen surrounding from high to low spin state and the similar atoms in pyramidal surrounding from the low to high spin state. The metal conductivity appears due to raising of the energy of pyramidal Co $e_g$ antibonding states. As a result these states turn up at the Fermi level thus defining the conductivity. The effect of oxygen content deviation from 5.5 on the band structure and conductivity has been studies. It is shown that the semiconductor-metal transition can be observed in the narrow range of 5 + $\delta$ below 5.5.
Keywords:
cobaltites, PAW method, electronic structure, semiconductor-metal transition.
Received: 28.10.2020 Revised: 28.10.2020 Accepted: 02.11.2020
Citation:
V. P. Zhukov, E. V. Chulkov, “The structure of defects, the electron energy-band structure, and the semiconductor–metal transition in PrBaCo$_{2}$O$_{5.5}$ cobaltite: ab initio PAW approach”, Fizika Tverdogo Tela, 63:3 (2021), 333–342; Phys. Solid State, 63:3 (2021), 395–404
Linking options:
https://www.mathnet.ru/eng/ftt8162 https://www.mathnet.ru/eng/ftt/v63/i3/p333
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