Effect of cation-vacancy superstructure on the phonon dynamics in KNi2Se2
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F20%3A10244882" target="_blank" >RIV/61989100:27740/20:10244882 - isvavai.cz</a>
Výsledek na webu
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.045125" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.045125</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.101.045125" target="_blank" >10.1103/PhysRevB.101.045125</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Effect of cation-vacancy superstructure on the phonon dynamics in KNi2Se2
Popis výsledku v původním jazyce
Density functional theory investigations of effects arising from ordered structure of cation vacancies in KNi2Se2 are reported. The simulated cation-deficient KxNi2-ySe2 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.
Název v anglickém jazyce
Effect of cation-vacancy superstructure on the phonon dynamics in KNi2Se2
Popis výsledku anglicky
Density functional theory investigations of effects arising from ordered structure of cation vacancies in KNi2Se2 are reported. The simulated cation-deficient KxNi2-ySe2 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.
Klasifikace
Druh
O - Ostatní výsledky
CEP obor
—
OECD FORD obor
10300 - Physical sciences
Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů