Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, Rb, and Cs) compounds

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F19%3A43962439" target="_blank" >RIV/49777513:23640/19:43962439 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1088/2053-1591/ab07ea" target="_blank" >https://doi.org/10.1088/2053-1591/ab07ea</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/2053-1591/ab07ea" target="_blank" >10.1088/2053-1591/ab07ea</a>

Result language

angličtina

Original language name

Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, Rb, and Cs) compounds

Original language description

Full-potential linearized augmented plane wave (FP-LAPW) method for an investigation of the structural, electrical, optical and magnetic properties of cubic manganese oxides in both spin channels was used. The calculated bond lengths and atomic positions for all the atoms are in good agreement with the recent experimental measurements. Electronic band structures calculations revealed that these materials have direct band gaps from the spin up case, while indirect band gaps from the spin down case, with the energy band gap of (Eg↑ = 0.06 eV, Eg↓ = 4.23 eV), (Eg↑ = 0.02 eV, Eg↓ = 4.28 eV) and (Eg↑ = 0.04 eV, Eg↓ = 4.27 eV) for KMg4Mn6O15, RbMg4Mn6O15 and CsMg4Mn6O15, respectively. Overall, the behavior of these compounds is semiconductor have close concurrence with the experimental data. Spin up band gap is much lower in comparison to the spin down results. Density of states showed that valence and conduction bands are dominated by the Mn-d and O-p states. We also analyzed and discussed the optoelectronic properties in the energy range 0–10 eV to describe the absorption capability of these compounds. From the calculated magnetic moments, it is observed that all these compounds have high magnetic moments. The major contributions to the magnetic moment come from the Mn atoms.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Materials Research Express

ISSN

2053-1591

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

6

Country of publishing house

GB - UNITED KINGDOM

Number of pages

18

Pages from-to

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UT code for WoS article

000460541100002

EID of the result in the Scopus database

2-s2.0-85064432220