{"title":"全面研究半 Heusler 合金:揭示结构、电子、磁性、机械、热力学和传输特性","authors":"Bharti Gurunani , Sukriti Ghosh , Dinesh C. Gupta","doi":"10.1016/j.intermet.2024.108311","DOIUrl":null,"url":null,"abstract":"<div><p>This study employs density functional theory (DFT) using Wien2k to comprehensively analyze the essential properties of two half-Heusler alloys, KCrSi and KCrGe. Our findings demonstrate that the ferromagnetic Type 2 configuration exhibits superior stability over non-magnetic and antiferromagnetic states for all KCrZ (Z = Si, Ge) alloys. These alloys exhibit complete spin polarization and half-metallic character, with calculated magnetic moments of 3 μB for both KCrSi and KCrGe. The Curie temperature (T<sub>C</sub>) is determined using the mean field approximation. Mechanical stability is assessed through second-order elastic constants (SOECs), and electronic properties are analyzed using local spin density approximation (LSDA), Perdew-Burke Generalized Gradient Approximation (PBE-GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes, confirming the retention of the half-metallic nature. The negative enthalpy of formation (ΔH) suggests material stability. The use of semi-classical Boltzmann theory, incorporated through the sophisticated scheme of BoltzTraP, explores transport coefficients. High pressures and temperature discrepancies in thermodynamics are considered by implementing the quasi-harmonic Debye approximation to illustrate stability. Finally, optical properties are summarized to assess the applicability of this alloy for optoelectronic applications. The overall characteristics of these particular alloys suggest potential applications in sustainable thermoelectric and optoelectronic features.</p></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties\",\"authors\":\"Bharti Gurunani , Sukriti Ghosh , Dinesh C. Gupta\",\"doi\":\"10.1016/j.intermet.2024.108311\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study employs density functional theory (DFT) using Wien2k to comprehensively analyze the essential properties of two half-Heusler alloys, KCrSi and KCrGe. Our findings demonstrate that the ferromagnetic Type 2 configuration exhibits superior stability over non-magnetic and antiferromagnetic states for all KCrZ (Z = Si, Ge) alloys. These alloys exhibit complete spin polarization and half-metallic character, with calculated magnetic moments of 3 μB for both KCrSi and KCrGe. The Curie temperature (T<sub>C</sub>) is determined using the mean field approximation. Mechanical stability is assessed through second-order elastic constants (SOECs), and electronic properties are analyzed using local spin density approximation (LSDA), Perdew-Burke Generalized Gradient Approximation (PBE-GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes, confirming the retention of the half-metallic nature. The negative enthalpy of formation (ΔH) suggests material stability. The use of semi-classical Boltzmann theory, incorporated through the sophisticated scheme of BoltzTraP, explores transport coefficients. High pressures and temperature discrepancies in thermodynamics are considered by implementing the quasi-harmonic Debye approximation to illustrate stability. Finally, optical properties are summarized to assess the applicability of this alloy for optoelectronic applications. The overall characteristics of these particular alloys suggest potential applications in sustainable thermoelectric and optoelectronic features.</p></div>\",\"PeriodicalId\":331,\"journal\":{\"name\":\"Intermetallics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-05-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Intermetallics\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0966979524001304\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Intermetallics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0966979524001304","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties
This study employs density functional theory (DFT) using Wien2k to comprehensively analyze the essential properties of two half-Heusler alloys, KCrSi and KCrGe. Our findings demonstrate that the ferromagnetic Type 2 configuration exhibits superior stability over non-magnetic and antiferromagnetic states for all KCrZ (Z = Si, Ge) alloys. These alloys exhibit complete spin polarization and half-metallic character, with calculated magnetic moments of 3 μB for both KCrSi and KCrGe. The Curie temperature (TC) is determined using the mean field approximation. Mechanical stability is assessed through second-order elastic constants (SOECs), and electronic properties are analyzed using local spin density approximation (LSDA), Perdew-Burke Generalized Gradient Approximation (PBE-GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes, confirming the retention of the half-metallic nature. The negative enthalpy of formation (ΔH) suggests material stability. The use of semi-classical Boltzmann theory, incorporated through the sophisticated scheme of BoltzTraP, explores transport coefficients. High pressures and temperature discrepancies in thermodynamics are considered by implementing the quasi-harmonic Debye approximation to illustrate stability. Finally, optical properties are summarized to assess the applicability of this alloy for optoelectronic applications. The overall characteristics of these particular alloys suggest potential applications in sustainable thermoelectric and optoelectronic features.
期刊介绍:
This journal is a platform for publishing innovative research and overviews for advancing our understanding of the structure, property, and functionality of complex metallic alloys, including intermetallics, metallic glasses, and high entropy alloys.
The journal reports the science and engineering of metallic materials in the following aspects:
Theories and experiments which address the relationship between property and structure in all length scales.
Physical modeling and numerical simulations which provide a comprehensive understanding of experimental observations.
Stimulated methodologies to characterize the structure and chemistry of materials that correlate the properties.
Technological applications resulting from the understanding of property-structure relationship in materials.
Novel and cutting-edge results warranting rapid communication.
The journal also publishes special issues on selected topics and overviews by invitation only.