Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

Abstract

Quaternary Heusler alloys (QHAs) with their unique properties have the ability to absorb and store hydrogen to be used as hydrogen storage sources. In the present work, based on the calculations of the density theory of the effects of hydrogen adsorption on the properties of the half-metal and the electron transport behavior of the thin film CoRhMnSi alloy [001] was investigated. CoRhMnSi is a ferromagnetic half-metallic compound that crystallizes in a LiMgPdSn-type cube structure and only its two phases [001] named β and γ under hydrogen adsorption still retain their metallic properties with band gaps of 0.81 and 0.39 eV in the minor spin, have maintained. Examination of thermodynamic phase diagrams shows that these films are stable in thermodynamic conditions. Investigation of thermoelectric properties of these compounds also shows that the highest figure of merit values of 0.99 for the CoRhMnSi bulk and 0.81 for the γ phase occurs in the room temperature range.

Influence of pressure and temperature on mechanical and thermal behaviors of InAsSb and GaAsSb alloys

“…In this study, the calculations of the primary value which are presented at this point were implemented using the Cambridge serial total energy package on the platform of Materials studios. It is founded on (DFT) using a planewave basis set for the expansion of the wave functions [19,31]. The valence electrons were described via nonlocal ultrasoft pseudopotentials.…”

Thermal response of electronic, optical, mechanical properties, phonon frequencies, and sound velocity of InPxAsySb1−x−y/InAs quaternary semiconductor system

“…Numerous methods have been utilized to study the band-structure of semiconductors; among them is the so-called EPM (Chelikowsky and Cohen 1976;Degheidy et al , 2021Elkenany 2021aElkenany , 2021bElkenany , 2021cPandey and Phillips 1974). The temperature and pressure dependence of the physical properties for the alloys have been recorded theoretically and experimentally by several works (Chen and Ravindra 2012;Degheidy et al 2013Degheidy and Elkenany 2015a, 2015b, 2016Elkenany 2015;Al Maaitah and Elkenany 2022;Othman 2020bOthman , 2020aSaib et al 2008;Sherzad Othman et al 2021;Wang et al 2012;Yang et al 2021). This area of research is still active and growing.…”

Sound Velocity, Electronic, Optical, and Mechanical Properties for Nano Semiconductor Materials (CdTe, ZnTe) under the Influence of Pressure

“…[12][13][14] The optical, mechanical properties of semiconductors have been studied extensively in recent years, both experimentally and theoretically. [15][16][17][18][19][20][21][22][23][24] These features are one of the most useful tools for analyzing electron states and band structures. Several studies of mechanical, optical, electronic properties for the semiconducting materials have been performed under the effect of pressure and temperature as in Refs.…”