Theoretical study of magneto-electronic properties ofTmCo(2)andNdCo(2)intermetallic compounds through density functional theory calculations
The physical properties of the electronic structure of TmCo(2)and NdCo(2)Laves phase compounds in the cubic structure MgCu(2)were investigated using the functional density theory (DFT) under the linearized augmented plane wave method with full potential (FP-LAPW) incorporated into the Wien2k softwar...
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| Veröffentlicht in: | International journal of quantum chemistry 2021-03, Vol.121 (5), Article 26488 |
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| creator | Benaissa, Abdelghani Bentouaf, Ali Aissa, Brahim Abbar, Boucif |
| description | The physical properties of the electronic structure of TmCo(2)and NdCo(2)Laves phase compounds in the cubic structure MgCu(2)were investigated using the functional density theory (DFT) under the linearized augmented plane wave method with full potential (FP-LAPW) incorporated into the Wien2k software. In addition, the Hubbard (U) potential, was applied in studying these compounds to treat the correlation effects. The obtained lattice parameters were in good agreement with those found in the relevant literature, besides, there are not values available to make the comparison for the magnetic moments. The Hubbard parameter was applied, and has led to remarkable results for these quantities. Finally, the band structures and the state densities (DOS) of these two compounds were also calculated, where the DOS confirmed the ferromagnetic state of the TmCo(2)and NdCo(2)intermetallic binary for the two approximations. |
| doi_str_mv | 10.1002/qua.26488 |
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In addition, the Hubbard (U) potential, was applied in studying these compounds to treat the correlation effects. The obtained lattice parameters were in good agreement with those found in the relevant literature, besides, there are not values available to make the comparison for the magnetic moments. The Hubbard parameter was applied, and has led to remarkable results for these quantities. Finally, the band structures and the state densities (DOS) of these two compounds were also calculated, where the DOS confirmed the ferromagnetic state of the TmCo(2)and NdCo(2)intermetallic binary for the two approximations.</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.26488</identifier><language>eng</language><publisher>HOBOKEN: Wiley</publisher><subject>Chemistry ; Chemistry, Physical ; Mathematics ; Mathematics, Interdisciplinary Applications ; Physical Sciences ; Physics ; Physics, Atomic, Molecular & Chemical ; Quantum Science & Technology ; Science & Technology</subject><ispartof>International journal of quantum chemistry, 2021-03, Vol.121 (5), Article 26488</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>true</woscitedreferencessubscribed><woscitedreferencescount>4</woscitedreferencescount><woscitedreferencesoriginalsourcerecordid>wos000574170200001</woscitedreferencesoriginalsourcerecordid><cites>FETCH-webofscience_primary_0005741702000013</cites><orcidid>0000-0001-8127-3606</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,782,786,27931,27932,39265</link.rule.ids></links><search><creatorcontrib>Benaissa, Abdelghani</creatorcontrib><creatorcontrib>Bentouaf, Ali</creatorcontrib><creatorcontrib>Aissa, Brahim</creatorcontrib><creatorcontrib>Abbar, Boucif</creatorcontrib><title>Theoretical study of magneto-electronic properties ofTmCo(2)andNdCo(2)intermetallic compounds through density functional theory calculations</title><title>International journal of quantum chemistry</title><addtitle>INT J QUANTUM CHEM</addtitle><description>The physical properties of the electronic structure of TmCo(2)and NdCo(2)Laves phase compounds in the cubic structure MgCu(2)were investigated using the functional density theory (DFT) under the linearized augmented plane wave method with full potential (FP-LAPW) incorporated into the Wien2k software. In addition, the Hubbard (U) potential, was applied in studying these compounds to treat the correlation effects. The obtained lattice parameters were in good agreement with those found in the relevant literature, besides, there are not values available to make the comparison for the magnetic moments. The Hubbard parameter was applied, and has led to remarkable results for these quantities. Finally, the band structures and the state densities (DOS) of these two compounds were also calculated, where the DOS confirmed the ferromagnetic state of the TmCo(2)and NdCo(2)intermetallic binary for the two approximations.</description><subject>Chemistry</subject><subject>Chemistry, Physical</subject><subject>Mathematics</subject><subject>Mathematics, Interdisciplinary Applications</subject><subject>Physical Sciences</subject><subject>Physics</subject><subject>Physics, Atomic, Molecular & Chemical</subject><subject>Quantum Science & Technology</subject><subject>Science & Technology</subject><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>HGBXW</sourceid><recordid>eNqVj01OxDAMRiMEEuVnwQ2yBKEOSVvasq5As2LVBbtRSN1pUBqXxBHqHTg0mREHAG9s2U96_hi7kWIjhSgePqPaFHXVticsk-Kpyatavp2yLN1E3tSiPWcXIXwIIeqybjL23U-AHshoZXmgOKwcRz6rvQPCHCxo8uiM5ovHBTwZCAno5w5vizvlhtfhOBlH4GcgZW1iNc4LRjcETpPHuJ_4AC4YWvkYnSaDLsnoIF558upo1WEZrtjZqGyA699-ye5fnvtum3_BO45BG3Aados3s_LrLmV4bCrZpGSpZPlfuv073Rk6ftilVFT-AEw6cwA</recordid><startdate>20210305</startdate><enddate>20210305</enddate><creator>Benaissa, Abdelghani</creator><creator>Bentouaf, Ali</creator><creator>Aissa, Brahim</creator><creator>Abbar, Boucif</creator><general>Wiley</general><scope>BLEPL</scope><scope>DTL</scope><scope>HGBXW</scope><orcidid>https://orcid.org/0000-0001-8127-3606</orcidid></search><sort><creationdate>20210305</creationdate><title>Theoretical study of magneto-electronic properties ofTmCo(2)andNdCo(2)intermetallic compounds through density functional theory calculations</title><author>Benaissa, Abdelghani ; Bentouaf, Ali ; Aissa, Brahim ; Abbar, Boucif</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-webofscience_primary_0005741702000013</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Chemistry</topic><topic>Chemistry, Physical</topic><topic>Mathematics</topic><topic>Mathematics, Interdisciplinary Applications</topic><topic>Physical Sciences</topic><topic>Physics</topic><topic>Physics, Atomic, Molecular & Chemical</topic><topic>Quantum Science & Technology</topic><topic>Science & Technology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Benaissa, Abdelghani</creatorcontrib><creatorcontrib>Bentouaf, Ali</creatorcontrib><creatorcontrib>Aissa, Brahim</creatorcontrib><creatorcontrib>Abbar, Boucif</creatorcontrib><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>Web of Science - Science Citation Index Expanded - 2021</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Benaissa, Abdelghani</au><au>Bentouaf, Ali</au><au>Aissa, Brahim</au><au>Abbar, Boucif</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of magneto-electronic properties ofTmCo(2)andNdCo(2)intermetallic compounds through density functional theory calculations</atitle><jtitle>International journal of quantum chemistry</jtitle><stitle>INT J QUANTUM CHEM</stitle><date>2021-03-05</date><risdate>2021</risdate><volume>121</volume><issue>5</issue><artnum>26488</artnum><issn>0020-7608</issn><eissn>1097-461X</eissn><abstract>The physical properties of the electronic structure of TmCo(2)and NdCo(2)Laves phase compounds in the cubic structure MgCu(2)were investigated using the functional density theory (DFT) under the linearized augmented plane wave method with full potential (FP-LAPW) incorporated into the Wien2k software. In addition, the Hubbard (U) potential, was applied in studying these compounds to treat the correlation effects. The obtained lattice parameters were in good agreement with those found in the relevant literature, besides, there are not values available to make the comparison for the magnetic moments. The Hubbard parameter was applied, and has led to remarkable results for these quantities. Finally, the band structures and the state densities (DOS) of these two compounds were also calculated, where the DOS confirmed the ferromagnetic state of the TmCo(2)and NdCo(2)intermetallic binary for the two approximations.</abstract><cop>HOBOKEN</cop><pub>Wiley</pub><doi>10.1002/qua.26488</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0001-8127-3606</orcidid></addata></record> |
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| subjects | Chemistry Chemistry, Physical Mathematics Mathematics, Interdisciplinary Applications Physical Sciences Physics Physics, Atomic, Molecular & Chemical Quantum Science & Technology Science & Technology |
| title | Theoretical study of magneto-electronic properties ofTmCo(2)andNdCo(2)intermetallic compounds through density functional theory calculations |
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