N. Kanwal, M. Ishfaq, S. Aldaghfag, S. Saleem, M. Yaseen
{"title":"关于用于光电和磁性器件的 Be1-xCrxS 合金的 DFT 见解","authors":"N. Kanwal, M. Ishfaq, S. Aldaghfag, S. Saleem, M. Yaseen","doi":"10.15251/cl.2024.211.53","DOIUrl":null,"url":null,"abstract":"In this work, the electro-optical and magnetic characteristics of Be1-xCrxS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be1-xCrxS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be1-xCrxS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The maximum absorption of incident photons was found in ultraviolet (UV) span which implies their importance for optoelectronic applications. Results reveal that the studied alloy has potential applications in magnetic and optoelectronic gadgets.","PeriodicalId":9710,"journal":{"name":"Chalcogenide Letters","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices\",\"authors\":\"N. Kanwal, M. Ishfaq, S. Aldaghfag, S. Saleem, M. Yaseen\",\"doi\":\"10.15251/cl.2024.211.53\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this work, the electro-optical and magnetic characteristics of Be1-xCrxS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be1-xCrxS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be1-xCrxS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The maximum absorption of incident photons was found in ultraviolet (UV) span which implies their importance for optoelectronic applications. Results reveal that the studied alloy has potential applications in magnetic and optoelectronic gadgets.\",\"PeriodicalId\":9710,\"journal\":{\"name\":\"Chalcogenide Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chalcogenide Letters\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.15251/cl.2024.211.53\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chalcogenide Letters","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.15251/cl.2024.211.53","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices
In this work, the electro-optical and magnetic characteristics of Be1-xCrxS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be1-xCrxS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be1-xCrxS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The maximum absorption of incident photons was found in ultraviolet (UV) span which implies their importance for optoelectronic applications. Results reveal that the studied alloy has potential applications in magnetic and optoelectronic gadgets.
期刊介绍:
Chalcogenide Letters (CHL) has the aim to publish rapidly papers in chalcogenide field of research and
appears with twelve issues per year. The journal is open to letters, short communications and breakings news
inserted as Short Notes, in the field of chalcogenide materials either amorphous or crystalline. Short papers in
structure, properties and applications, as well as those covering special properties in nano-structured
chalcogenides are admitted.