Murat Aycibin, Mustafa Çelebi, Mehmet Erzen, Harun Akkuş
{"title":"探索用于光伏和光电应用的 MgX2O6（x = Ta、Nb）化合物的电子、结构、光学和弹性特性：首次研究工作","authors":"Murat Aycibin, Mustafa Çelebi, Mehmet Erzen, Harun Akkuş","doi":"10.1007/s12648-024-03147-x","DOIUrl":null,"url":null,"abstract":"<div><p>In this study, the structural, optical, and elastic properties of tetragonal MgTa<sub>2</sub>O<sub>6</sub> and orthorhombic MgNb<sub>2</sub>O<sub>6</sub> were determined using the Wien2k and ABINIT computational programs with the aid of density functional theory. The results imply that both compounds are classified as wide band gap semiconductor with 4.143 eV (for MgTa<sub>2</sub>O<sub>6</sub>) and 3.653 eV (for MgNb<sub>2</sub>O<sub>6</sub>) with PBEsol-GGA + TB-mBJ approximation. The findings of bulk modulus, shear modulus, Young modulus, Poisson’s ratio, and anisotropy factors were determined and discussed in detail. The ductile behavior and the mechanism of structural stability were also explained.</p></div>","PeriodicalId":584,"journal":{"name":"Indian Journal of Physics","volume":"98 10","pages":"3571 - 3582"},"PeriodicalIF":1.6000,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12648-024-03147-x.pdf","citationCount":"0","resultStr":"{\"title\":\"Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort\",\"authors\":\"Murat Aycibin, Mustafa Çelebi, Mehmet Erzen, Harun Akkuş\",\"doi\":\"10.1007/s12648-024-03147-x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this study, the structural, optical, and elastic properties of tetragonal MgTa<sub>2</sub>O<sub>6</sub> and orthorhombic MgNb<sub>2</sub>O<sub>6</sub> were determined using the Wien2k and ABINIT computational programs with the aid of density functional theory. The results imply that both compounds are classified as wide band gap semiconductor with 4.143 eV (for MgTa<sub>2</sub>O<sub>6</sub>) and 3.653 eV (for MgNb<sub>2</sub>O<sub>6</sub>) with PBEsol-GGA + TB-mBJ approximation. The findings of bulk modulus, shear modulus, Young modulus, Poisson’s ratio, and anisotropy factors were determined and discussed in detail. The ductile behavior and the mechanism of structural stability were also explained.</p></div>\",\"PeriodicalId\":584,\"journal\":{\"name\":\"Indian Journal of Physics\",\"volume\":\"98 10\",\"pages\":\"3571 - 3582\"},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2024-07-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s12648-024-03147-x.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Indian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s12648-024-03147-x\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Indian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1007/s12648-024-03147-x","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort
In this study, the structural, optical, and elastic properties of tetragonal MgTa2O6 and orthorhombic MgNb2O6 were determined using the Wien2k and ABINIT computational programs with the aid of density functional theory. The results imply that both compounds are classified as wide band gap semiconductor with 4.143 eV (for MgTa2O6) and 3.653 eV (for MgNb2O6) with PBEsol-GGA + TB-mBJ approximation. The findings of bulk modulus, shear modulus, Young modulus, Poisson’s ratio, and anisotropy factors were determined and discussed in detail. The ductile behavior and the mechanism of structural stability were also explained.
期刊介绍：
Indian Journal of Physics is a monthly research journal in English published by the Indian Association for the Cultivation of Sciences in collaboration with the Indian Physical Society. The journal publishes refereed papers covering current research in Physics in the following category: Astrophysics, Atmospheric and Space physics; Atomic & Molecular Physics; Biophysics; Condensed Matter & Materials Physics; General & Interdisciplinary Physics; Nonlinear dynamics & Complex Systems; Nuclear Physics; Optics and Spectroscopy; Particle Physics; Plasma Physics; Relativity & Cosmology; Statistical Physics.
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