Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties of K2OsX6 (X = Cl, Br) compounds
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Energy Research"
DOI: 10.1002/er.5613
Abstract: Density‐functional theory based, first‐principles spin‐polarized calculations of the structural, electronic, magnetic, optical, and thermoelectric characteristics of K2OsX6 (X = Cl, Br) are presented. Structural optimization confirms the stability of these compounds in ferromagnetic phase with… read more here.
Keywords: optical thermoelectric; electronic magnetic; k2osx6 compounds; thermoelectric ... See more keywords
A theoretical investigation of the lead-free double perovskites halides Rb2 XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
DOI: 10.1002/jcc.27119
Abstract: In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg… read more here.
Keywords: lead free; investigation lead; thermoelectric; double perovskites ... See more keywords
First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler alloys
Sign Up to like & getrecommendations! Published in 2021 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2021.125685
Abstract: Calculations using density functional theory (DFT) were performed to investigate the structural, dynamical, mechanical, electronic, magnetic, and thermoelectric properties of VTiRhZ (Z = Al, Ga, In) alloys. The most stable structure of these alloys was… read more here.
Keywords: electronic magnetic; thermoelectric; properties vtirhz; thermoelectric properties ... See more keywords
An investigation of structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of ferromagnetic half metallic EuCrO3
Sign Up to like & getrecommendations! Published in 2021 at "Materials Science in Semiconductor Processing"
DOI: 10.1016/j.mssp.2020.105487
Abstract: Abstract We report the structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of europium based cubic perovskites, EuCrO3 via precise spin-polarized density functional theory based on full-potential linearized augmented plane wave method as implemented in… read more here.
Keywords: thermoelectric properties; structural elastic; thermoelectric; mechanical electronic ... See more keywords
Hydride Synthesis and Thermoelectric Properties of Type-I Clathrate K8E8Ge38 (E = Al, Ga, In).
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b02977
Abstract: Type I clathrates of the composition K8E8Ge38 (E = Al, Ga, In) were prepared via the reaction of KH with E and Ge and thermoelectric properties measured in order to compare to K8Al8Si38, a promising… read more here.
Keywords: hydride synthesis; thermoelectric properties; thermoelectric; seebeck coefficient ... See more keywords
Investigation of the electronic structure, mechanical and thermoelectric properties of novel semiconductor compounds: XYTe (X=Ti/Sc; Y= Fe/Co)
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp01478a
Abstract: We report the structural, mechanical, electronic, phonon, and thermoelectric properties of new XYTe (X= Ti/Sc; Y = Fe/Co) half-Heusler compounds by employing the first principles based DFT computation and Boltzmann... read more here.
Keywords: mechanical thermoelectric; structure mechanical; electronic structure; investigation electronic ... See more keywords
Review of the Thermoelectric Properties in Nanostructured Fe2VAl
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DOI: 10.3390/met8110864
Abstract: Besides alloying, nanostructuring was implemented to improve the thermoelectric properties in Fe2VAl. This Heusler alloy indeed displays a thermoelectric figure of merit too small for applications (ZT ~ 0.1 at 300 K) which is caused… read more here.
Keywords: thermoelectric properties; thermoelectric; properties nanostructured; review thermoelectric ... See more keywords