Effect of cation-vacancy superstructure on the phonon dynamics in KNi2Se2

Urszula D. Wdowik, Grzegorz Jagło, and Dominik Legut
Phys. Rev. B 101, 045125 – Published 24 January 2020

Abstract

Density functional theory investigations of effects arising from ordered structure of cation vacancies in KNi2Se2 are reported. The simulated cation-deficient KxNi2ySe2 phases with x=0.8, y=0.0, and y=0.4 lie within the stoichiometry range of experimental samples produced by the self-flux method or oxidative deintercalation of a vacancy-free system. Results of the present studies indicate pronounced impact of cation vacancy superstructure on the structural, electronic, and vibrational properties of KNi2Se2. Revealed modifications of the local structure, atomic bond lengths, electronic, and phonon bands, which are especially noticeable in the system with both potassium and nickel deficiencies, are reflected in the simulated neutron pair-distribution functions, the phonon and Raman spectra, which are provided to facilitate both experimental verification of the predicted effects and analysis of the phase composition of a multiphase K-Ni-Se material.

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  • Received 1 October 2019
  • Revised 3 December 2019

DOI:https://doi.org/10.1103/PhysRevB.101.045125

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Urszula D. Wdowik1, Grzegorz Jagło1, and Dominik Legut2

  • 1Institute of Technology, Pedagogical University, Podchorazych 2, 30-084 Krakow, Poland
  • 2IT4Innovations, VSB - Technical University of Ostrava, 17. listopadu 2172/15, CZ 708 00 Ostrava-Poruba, Czech Republic

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Issue

Vol. 101, Iss. 4 — 15 January 2020

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