First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)
The total density of states for ZrMnVSi, ZrMnVGe and ZrCoFeSi at equilibrium lattice constants. [Display omitted] •Ab initio study the electronic and magnetic properties of ZrMnVZ, ZrCoFeZ (Z=Si, Ge).•ZrMnVZ, ZrCoFeSi are a half-metallic ferromagnetic.•ZrMnVZ, ZrCoFeSi retain half-metallicity under...
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| Veröffentlicht in: | Computational materials science 2015-06, Vol.103, p.52-55 |
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| container_title | Computational materials science |
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| creator | Xie, Huan-Huan Gao, Qiang Li, Lei Lei, Gang Mao, Ge-Yong Hu, Xian-Ru Deng, Jian-Bo |
| description | The total density of states for ZrMnVSi, ZrMnVGe and ZrCoFeSi at equilibrium lattice constants. [Display omitted]
•Ab initio study the electronic and magnetic properties of ZrMnVZ, ZrCoFeZ (Z=Si, Ge).•ZrMnVZ, ZrCoFeSi are a half-metallic ferromagnetic.•ZrMnVZ, ZrCoFeSi retain half-metallicity under uniform strains.•Study the effect of pressure on the magnetic properties and band gaps.
We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22eV, respectively. ZrCoFeGe is nearly half-metallic with a spin polarization of 98.99% at equilibrium lattice constant. Meanwhile, the changes of its properties under pressure are investigated. |
| doi_str_mv | 10.1016/j.commatsci.2015.03.010 |
| format | Article |
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•Ab initio study the electronic and magnetic properties of ZrMnVZ, ZrCoFeZ (Z=Si, Ge).•ZrMnVZ, ZrCoFeSi are a half-metallic ferromagnetic.•ZrMnVZ, ZrCoFeSi retain half-metallicity under uniform strains.•Study the effect of pressure on the magnetic properties and band gaps.
We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22eV, respectively. ZrCoFeGe is nearly half-metallic with a spin polarization of 98.99% at equilibrium lattice constant. Meanwhile, the changes of its properties under pressure are investigated.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2015.03.010</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Electronic structure ; Ferromagnetism ; Germanium ; Half metal ; Heusler alloys ; Lattice parameters ; Magnetic properties ; Magnetic property ; Mathematical analysis ; Polarization ; Quaternary Heusler alloy</subject><ispartof>Computational materials science, 2015-06, Vol.103, p.52-55</ispartof><rights>2015 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c348t-ac33bdf042462cb08d4a45c136da1562b6ea807e299d3d2e7032824cdc460b913</citedby><cites>FETCH-LOGICAL-c348t-ac33bdf042462cb08d4a45c136da1562b6ea807e299d3d2e7032824cdc460b913</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S092702561500172X$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Xie, Huan-Huan</creatorcontrib><creatorcontrib>Gao, Qiang</creatorcontrib><creatorcontrib>Li, Lei</creatorcontrib><creatorcontrib>Lei, Gang</creatorcontrib><creatorcontrib>Mao, Ge-Yong</creatorcontrib><creatorcontrib>Hu, Xian-Ru</creatorcontrib><creatorcontrib>Deng, Jian-Bo</creatorcontrib><title>First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)</title><title>Computational materials science</title><description>The total density of states for ZrMnVSi, ZrMnVGe and ZrCoFeSi at equilibrium lattice constants. [Display omitted]
•Ab initio study the electronic and magnetic properties of ZrMnVZ, ZrCoFeZ (Z=Si, Ge).•ZrMnVZ, ZrCoFeSi are a half-metallic ferromagnetic.•ZrMnVZ, ZrCoFeSi retain half-metallicity under uniform strains.•Study the effect of pressure on the magnetic properties and band gaps.
We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22eV, respectively. ZrCoFeGe is nearly half-metallic with a spin polarization of 98.99% at equilibrium lattice constant. Meanwhile, the changes of its properties under pressure are investigated.</description><subject>Electronic structure</subject><subject>Ferromagnetism</subject><subject>Germanium</subject><subject>Half metal</subject><subject>Heusler alloys</subject><subject>Lattice parameters</subject><subject>Magnetic properties</subject><subject>Magnetic property</subject><subject>Mathematical analysis</subject><subject>Polarization</subject><subject>Quaternary Heusler alloy</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNqFkE9LAzEUxIMoWKufwRwruOtLst0_Bw-l2FaoeFB76CWkyVtI2W7aZFfotzel4tV3mXeYGZgfIfcMUgYsf9qm2u12qgvaphzYOAWRAoMLMmBlUSVQArskA6h4kQAf59fkJoQtxGRV8gFZzawPXbL3ttV232CgoevNkbqa1q739NCrDn2r_JEusA8Neqqaxh0DXfu3drWmqjXxnboZrulo_fxhH-kcH27JVa2agHe_OiRfs5fP6SJZvs9fp5NlokVWdonSQmxMDRnPcq43UJpMZWPNRG4UG-d8k6MqoUBeVUYYjgUIXvJMG53lsKmYGJLRuXfv3aHH0MmdDRqbRrXo-iBZUQAvShFvSIqzVXsXgsdaxtG7OEwykCeSciv_SMoTSQlCRpIxOTknMS75tuhldGCr0ViPupPG2X87fgClpX_n</recordid><startdate>20150601</startdate><enddate>20150601</enddate><creator>Xie, Huan-Huan</creator><creator>Gao, Qiang</creator><creator>Li, Lei</creator><creator>Lei, Gang</creator><creator>Mao, Ge-Yong</creator><creator>Hu, Xian-Ru</creator><creator>Deng, Jian-Bo</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20150601</creationdate><title>First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)</title><author>Xie, Huan-Huan ; Gao, Qiang ; Li, Lei ; Lei, Gang ; Mao, Ge-Yong ; Hu, Xian-Ru ; Deng, Jian-Bo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-ac33bdf042462cb08d4a45c136da1562b6ea807e299d3d2e7032824cdc460b913</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Electronic structure</topic><topic>Ferromagnetism</topic><topic>Germanium</topic><topic>Half metal</topic><topic>Heusler alloys</topic><topic>Lattice parameters</topic><topic>Magnetic properties</topic><topic>Magnetic property</topic><topic>Mathematical analysis</topic><topic>Polarization</topic><topic>Quaternary Heusler alloy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Xie, Huan-Huan</creatorcontrib><creatorcontrib>Gao, Qiang</creatorcontrib><creatorcontrib>Li, Lei</creatorcontrib><creatorcontrib>Lei, Gang</creatorcontrib><creatorcontrib>Mao, Ge-Yong</creatorcontrib><creatorcontrib>Hu, Xian-Ru</creatorcontrib><creatorcontrib>Deng, Jian-Bo</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Xie, Huan-Huan</au><au>Gao, Qiang</au><au>Li, Lei</au><au>Lei, Gang</au><au>Mao, Ge-Yong</au><au>Hu, Xian-Ru</au><au>Deng, Jian-Bo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)</atitle><jtitle>Computational materials science</jtitle><date>2015-06-01</date><risdate>2015</risdate><volume>103</volume><spage>52</spage><epage>55</epage><pages>52-55</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>The total density of states for ZrMnVSi, ZrMnVGe and ZrCoFeSi at equilibrium lattice constants. [Display omitted]
•Ab initio study the electronic and magnetic properties of ZrMnVZ, ZrCoFeZ (Z=Si, Ge).•ZrMnVZ, ZrCoFeSi are a half-metallic ferromagnetic.•ZrMnVZ, ZrCoFeSi retain half-metallicity under uniform strains.•Study the effect of pressure on the magnetic properties and band gaps.
We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22eV, respectively. ZrCoFeGe is nearly half-metallic with a spin polarization of 98.99% at equilibrium lattice constant. Meanwhile, the changes of its properties under pressure are investigated.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2015.03.010</doi><tpages>4</tpages></addata></record> |
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| subjects | Electronic structure Ferromagnetism Germanium Half metal Heusler alloys Lattice parameters Magnetic properties Magnetic property Mathematical analysis Polarization Quaternary Heusler alloy |
| title | First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) |
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