Samiullah Khan, Zakirullah Khan, Malak Azmat Ali, Tahani A. Alrebdi, M. Musa Saad H.-E., Najeeb Ur Rahman
{"title":"半金属 Ga2NbX6(X = Cl,Br)变体过氧化物的结构、弹性、机械、磁性、电子和热电特性的第一性原理研究","authors":"Samiullah Khan, Zakirullah Khan, Malak Azmat Ali, Tahani A. Alrebdi, M. Musa Saad H.-E., Najeeb Ur Rahman","doi":"10.1007/s10904-024-03364-1","DOIUrl":null,"url":null,"abstract":"<div><p>We present the study of half metallic variant perovskites Ga<sub>2</sub>NbX<sub>6</sub> (X = Cl, Br) using the scheme of the density functional theory. Various features such as, structural, elastic, mechanical electronic, magnetic and thermoelectric properties were calculated through full-potential linearized augmented plane wave method in the computer simulation package of Wien2k. Both the perovskites were found to be stable from values of formation energy, tolerance factor and positive frequencies of phonons. In addition, the mechanical stability was confirmed from elastic constants. The mechanical properties confirmed ductile nature of both variant perovskites. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 µ<sub>B</sub> for both the compounds majorly associated with the Nb atom. The 100% spin polarizibility favors the use of Ga<sub>2</sub>NbX<sub>6</sub> variant perovskites for spintronic based applications. Moreover, the calculated spin dependent thermoelectric properties favored both perovskites for the spin Seebeck effect.</p></div>","PeriodicalId":639,"journal":{"name":"Journal of Inorganic and Organometallic Polymers and Materials","volume":"35 2","pages":"1259 - 1268"},"PeriodicalIF":3.9000,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-Principles Study of Structural, Elastic, Mechanical, Magnetic, Electronic and Thermoelectric Properties of Half Metallic Ga2NbX6 (X = Cl, Br) Variant Perovskites\",\"authors\":\"Samiullah Khan, Zakirullah Khan, Malak Azmat Ali, Tahani A. Alrebdi, M. Musa Saad H.-E., Najeeb Ur Rahman\",\"doi\":\"10.1007/s10904-024-03364-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We present the study of half metallic variant perovskites Ga<sub>2</sub>NbX<sub>6</sub> (X = Cl, Br) using the scheme of the density functional theory. Various features such as, structural, elastic, mechanical electronic, magnetic and thermoelectric properties were calculated through full-potential linearized augmented plane wave method in the computer simulation package of Wien2k. Both the perovskites were found to be stable from values of formation energy, tolerance factor and positive frequencies of phonons. In addition, the mechanical stability was confirmed from elastic constants. The mechanical properties confirmed ductile nature of both variant perovskites. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 µ<sub>B</sub> for both the compounds majorly associated with the Nb atom. The 100% spin polarizibility favors the use of Ga<sub>2</sub>NbX<sub>6</sub> variant perovskites for spintronic based applications. Moreover, the calculated spin dependent thermoelectric properties favored both perovskites for the spin Seebeck effect.</p></div>\",\"PeriodicalId\":639,\"journal\":{\"name\":\"Journal of Inorganic and Organometallic Polymers and Materials\",\"volume\":\"35 2\",\"pages\":\"1259 - 1268\"},\"PeriodicalIF\":3.9000,\"publicationDate\":\"2024-08-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Inorganic and Organometallic Polymers and Materials\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10904-024-03364-1\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"POLYMER SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Inorganic and Organometallic Polymers and Materials","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10904-024-03364-1","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
First-Principles Study of Structural, Elastic, Mechanical, Magnetic, Electronic and Thermoelectric Properties of Half Metallic Ga2NbX6 (X = Cl, Br) Variant Perovskites
We present the study of half metallic variant perovskites Ga2NbX6 (X = Cl, Br) using the scheme of the density functional theory. Various features such as, structural, elastic, mechanical electronic, magnetic and thermoelectric properties were calculated through full-potential linearized augmented plane wave method in the computer simulation package of Wien2k. Both the perovskites were found to be stable from values of formation energy, tolerance factor and positive frequencies of phonons. In addition, the mechanical stability was confirmed from elastic constants. The mechanical properties confirmed ductile nature of both variant perovskites. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 µB for both the compounds majorly associated with the Nb atom. The 100% spin polarizibility favors the use of Ga2NbX6 variant perovskites for spintronic based applications. Moreover, the calculated spin dependent thermoelectric properties favored both perovskites for the spin Seebeck effect.
期刊介绍:
Journal of Inorganic and Organometallic Polymers and Materials [JIOP or JIOPM] is a comprehensive resource for reports on the latest theoretical and experimental research. This bimonthly journal encompasses a broad range of synthetic and natural substances which contain main group, transition, and inner transition elements. The publication includes fully peer-reviewed original papers and shorter communications, as well as topical review papers that address the synthesis, characterization, evaluation, and phenomena of inorganic and organometallic polymers, materials, and supramolecular systems.