Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method
Al-based fluoroperovskites compounds AlMF3 (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF3) approximations, according to the Birch Murnaghan Equation curve and to...
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| Veröffentlicht in: | Materials 2022-08, Vol.15 (17), p.5942 |
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| creator | Khan, Hukam Sohail, Mohammad Khan, Rajwali Raman, Nasir Ullah, Asad Khan, Aurangzeb Alataway, Abed Dewidar, Ahmed Z. Elansary, Hosam O. Yessoufou, Kowiyou |
| description | Al-based fluoroperovskites compounds AlMF3 (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF3) approximations, according to the Birch Murnaghan Equation curve and tolerance factor, these material are structurally cubic and stable. The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties. |
| doi_str_mv | 10.3390/ma15175942 |
| format | Article |
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The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.</description><identifier>ISSN: 1996-1944</identifier><identifier>EISSN: 1996-1944</identifier><identifier>DOI: 10.3390/ma15175942</identifier><identifier>PMID: 36079324</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>Absorptivity ; Algorithms ; Computer simulation ; Conduction ; Crystal structure ; Elastic properties ; Electrical properties ; Energy ; Energy gap ; Optical properties ; Radiation ; Refractivity ; Valence band</subject><ispartof>Materials, 2022-08, Vol.15 (17), p.5942</ispartof><rights>2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). 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The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.</description><subject>Absorptivity</subject><subject>Algorithms</subject><subject>Computer simulation</subject><subject>Conduction</subject><subject>Crystal structure</subject><subject>Elastic properties</subject><subject>Electrical properties</subject><subject>Energy</subject><subject>Energy gap</subject><subject>Optical properties</subject><subject>Radiation</subject><subject>Refractivity</subject><subject>Valence band</subject><issn>1996-1944</issn><issn>1996-1944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNpdkd1uFCEYhonR2Kb2xCsg8aQ2HYUBluFAk-7WtTXd2IP1mDDwTZc6M6zAbNK76CVLf6JWTiB5nzx88CL0lpIPjCnycTBUUCkUr1-gfarUrKKK85f_nPfQYUo3pCzGaFOr12iPzYhUrOb76G69gRAhe2t6fDHuIGV_bbIPY8J-zAHnDeAz33UQYcz4KoYtxOwh4dDh076amwQOL_spPCRhl376DCVZLRk-WuFPeBFP8Pw9XoRhG6bRJdzePkjX82o1_4avQi5iX25fQd4E9wa96kyf4PBpP0A_ll_Wi_Pq8vvXi8XpZWUZZblqFGmVNFTJmqgZAWIluM4K4I2zLVMgnOVUEiG5otY43linXCu4kQUgDTtAnx-926kdwNkyRDS93kY_mHirg_H6eTL6jb4OO624kIzXRXD0JIjh11T-TQ8-Weh7M0KYkq4lrRtBhaAFffcfehOmOJbn3VOUzXgpq1DHj5SNIaUI3Z9hKNH3Xeu_XbPfHvmaYQ</recordid><startdate>20220828</startdate><enddate>20220828</enddate><creator>Khan, Hukam</creator><creator>Sohail, Mohammad</creator><creator>Khan, Rajwali</creator><creator>Raman, Nasir</creator><creator>Ullah, Asad</creator><creator>Khan, Aurangzeb</creator><creator>Alataway, Abed</creator><creator>Dewidar, Ahmed Z.</creator><creator>Elansary, Hosam O.</creator><creator>Yessoufou, Kowiyou</creator><general>MDPI AG</general><general>MDPI</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-1978-7280</orcidid><orcidid>https://orcid.org/0000-0002-4789-1723</orcidid><orcidid>https://orcid.org/0000-0002-4476-2408</orcidid></search><sort><creationdate>20220828</creationdate><title>Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method</title><author>Khan, Hukam ; Sohail, Mohammad ; Khan, Rajwali ; Raman, Nasir ; Ullah, Asad ; Khan, Aurangzeb ; Alataway, Abed ; Dewidar, Ahmed Z. ; Elansary, Hosam O. ; Yessoufou, Kowiyou</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c313t-890b97a19720960e0c7edfc5e48dcb39e5dc417057491cad48cd9db54a78dc083</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Absorptivity</topic><topic>Algorithms</topic><topic>Computer simulation</topic><topic>Conduction</topic><topic>Crystal structure</topic><topic>Elastic properties</topic><topic>Electrical properties</topic><topic>Energy</topic><topic>Energy gap</topic><topic>Optical properties</topic><topic>Radiation</topic><topic>Refractivity</topic><topic>Valence band</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Khan, Hukam</creatorcontrib><creatorcontrib>Sohail, Mohammad</creatorcontrib><creatorcontrib>Khan, Rajwali</creatorcontrib><creatorcontrib>Raman, Nasir</creatorcontrib><creatorcontrib>Ullah, Asad</creatorcontrib><creatorcontrib>Khan, Aurangzeb</creatorcontrib><creatorcontrib>Alataway, Abed</creatorcontrib><creatorcontrib>Dewidar, Ahmed Z.</creatorcontrib><creatorcontrib>Elansary, Hosam O.</creatorcontrib><creatorcontrib>Yessoufou, Kowiyou</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>Materials Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Khan, Hukam</au><au>Sohail, Mohammad</au><au>Khan, Rajwali</au><au>Raman, Nasir</au><au>Ullah, Asad</au><au>Khan, Aurangzeb</au><au>Alataway, Abed</au><au>Dewidar, Ahmed Z.</au><au>Elansary, Hosam O.</au><au>Yessoufou, Kowiyou</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method</atitle><jtitle>Materials</jtitle><date>2022-08-28</date><risdate>2022</risdate><volume>15</volume><issue>17</issue><spage>5942</spage><pages>5942-</pages><issn>1996-1944</issn><eissn>1996-1944</eissn><abstract>Al-based fluoroperovskites compounds AlMF3 (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF3) approximations, according to the Birch Murnaghan Equation curve and tolerance factor, these material are structurally cubic and stable. The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.</abstract><cop>Basel</cop><pub>MDPI AG</pub><pmid>36079324</pmid><doi>10.3390/ma15175942</doi><orcidid>https://orcid.org/0000-0003-1978-7280</orcidid><orcidid>https://orcid.org/0000-0002-4789-1723</orcidid><orcidid>https://orcid.org/0000-0002-4476-2408</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Absorptivity Algorithms Computer simulation Conduction Crystal structure Elastic properties Electrical properties Energy Energy gap Optical properties Radiation Refractivity Valence band |
| title | Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method |
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