Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: first-principles calculations
First-principles calculations based on the tight-binding linear muffin-tin orbital (TB-LMTO) method are performed to investigate the occurrence of spin polarization in the alkali-metal oxides (M 2 O) [M: Li, Na, K, Rb] in antifluorite (anti-CaF 2 -type) structure with non-magnetic sp (F, Cl, Br and...
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| Veröffentlicht in: | Journal of materials science 2012-03, Vol.47 (5), p.2316-2321 |
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| creator | Eithiraj, R. D. Kalpana, G. |
| description | First-principles calculations based on the tight-binding linear muffin-tin orbital (TB-LMTO) method are performed to investigate the occurrence of spin polarization in the alkali-metal oxides (M
2
O) [M: Li, Na, K, Rb] in antifluorite (anti-CaF
2
-type) structure with non-magnetic
sp
(F, Cl, Br and I) dopants. The calculations reveal that non-magnetic substitutional doping at cation site can induce stable half-metallic ferromagnetic ground state in I
2
-VI compounds. Total energy calculations show that the antifluorite ferromagnetic state is energetically more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 2.00 μB per dopant atom. |
| doi_str_mv | 10.1007/s10853-011-6046-y |
| format | Article |
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2
O) [M: Li, Na, K, Rb] in antifluorite (anti-CaF
2
-type) structure with non-magnetic
sp
(F, Cl, Br and I) dopants. The calculations reveal that non-magnetic substitutional doping at cation site can induce stable half-metallic ferromagnetic ground state in I
2
-VI compounds. Total energy calculations show that the antifluorite ferromagnetic state is energetically more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 2.00 μB per dopant atom.</description><identifier>ISSN: 0022-2461</identifier><identifier>EISSN: 1573-4803</identifier><identifier>DOI: 10.1007/s10853-011-6046-y</identifier><language>eng</language><publisher>Boston: Springer US</publisher><subject>Alkali metals ; Bulk modulus ; Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Classical Mechanics ; Crystallography and Scattering Methods ; Dopants ; Ferromagnetism ; First principles ; Ground state ; Lattice parameters ; Lithium oxides ; Magnetic moments ; Magnetic properties ; Magnetism ; Materials Science ; Mathematical analysis ; Oxides ; Polarization (spin alignment) ; Polymer Sciences ; Solid Mechanics</subject><ispartof>Journal of materials science, 2012-03, Vol.47 (5), p.2316-2321</ispartof><rights>Springer Science+Business Media, LLC 2011</rights><rights>Journal of Materials Science is a copyright of Springer, (2011). All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c279t-b1178168b08c695e6a026baf14326e6b531b8097b27e279f1155e47adbc6c40c3</citedby><cites>FETCH-LOGICAL-c279t-b1178168b08c695e6a026baf14326e6b531b8097b27e279f1155e47adbc6c40c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10853-011-6046-y$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10853-011-6046-y$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51298</link.rule.ids></links><search><creatorcontrib>Eithiraj, R. D.</creatorcontrib><creatorcontrib>Kalpana, G.</creatorcontrib><title>Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: first-principles calculations</title><title>Journal of materials science</title><addtitle>J Mater Sci</addtitle><description>First-principles calculations based on the tight-binding linear muffin-tin orbital (TB-LMTO) method are performed to investigate the occurrence of spin polarization in the alkali-metal oxides (M
2
O) [M: Li, Na, K, Rb] in antifluorite (anti-CaF
2
-type) structure with non-magnetic
sp
(F, Cl, Br and I) dopants. The calculations reveal that non-magnetic substitutional doping at cation site can induce stable half-metallic ferromagnetic ground state in I
2
-VI compounds. Total energy calculations show that the antifluorite ferromagnetic state is energetically more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 2.00 μB per dopant atom.</description><subject>Alkali metals</subject><subject>Bulk modulus</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Classical Mechanics</subject><subject>Crystallography and Scattering Methods</subject><subject>Dopants</subject><subject>Ferromagnetism</subject><subject>First principles</subject><subject>Ground state</subject><subject>Lattice parameters</subject><subject>Lithium oxides</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Magnetism</subject><subject>Materials Science</subject><subject>Mathematical analysis</subject><subject>Oxides</subject><subject>Polarization (spin alignment)</subject><subject>Polymer Sciences</subject><subject>Solid Mechanics</subject><issn>0022-2461</issn><issn>1573-4803</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNp1kE9LxDAQxYMouK5-AG8BLx6MZtImab3J4j9cXRA9hyRNly5tWpv20G9vlgqC4BxmIPPeY_JD6BzoNVAqbwLQjCeEAhBBU0GmA7QALhOSZjQ5RAtKGSMsFXCMTkLYUUq5ZLBA5lVvvRuq0ODKF6N1BTYT9q1v5neLi7bTfohbvK7Y5gq_6X1_YRusfYHfDdvc4rLqw0C6vvK26moXsNW1HWs9VK0Pp-io1HVwZz9ziT4f7j9WT2S9eXxe3a2JZTIfiAGQGYjM0MyKnDuhKRNGl5AmTDhheAImo7k0TLpoKAE4d6nUhbHCptQmS3Q553Z9-zW6MKimCtbVtfauHYOKhFisLEui9OKPdNeOvY_XKcZ4LlPBc4gqmFW2b0PoXaniDxvdTzFK7amrmbqK1NWeupqih82esKexdf1v8v-mb1DVgsw</recordid><startdate>20120301</startdate><enddate>20120301</enddate><creator>Eithiraj, R. D.</creator><creator>Kalpana, G.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>L6V</scope><scope>M7S</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20120301</creationdate><title>Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: first-principles calculations</title><author>Eithiraj, R. D. ; Kalpana, G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c279t-b1178168b08c695e6a026baf14326e6b531b8097b27e279f1155e47adbc6c40c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Alkali metals</topic><topic>Bulk modulus</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Classical Mechanics</topic><topic>Crystallography and Scattering Methods</topic><topic>Dopants</topic><topic>Ferromagnetism</topic><topic>First principles</topic><topic>Ground state</topic><topic>Lattice parameters</topic><topic>Lithium oxides</topic><topic>Magnetic moments</topic><topic>Magnetic properties</topic><topic>Magnetism</topic><topic>Materials Science</topic><topic>Mathematical analysis</topic><topic>Oxides</topic><topic>Polarization (spin alignment)</topic><topic>Polymer Sciences</topic><topic>Solid Mechanics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Eithiraj, R. D.</creatorcontrib><creatorcontrib>Kalpana, G.</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central UK/Ireland</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 Science Database</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Materials Science Collection</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>Engineering Collection</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Eithiraj, R. D.</au><au>Kalpana, G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: first-principles calculations</atitle><jtitle>Journal of materials science</jtitle><stitle>J Mater Sci</stitle><date>2012-03-01</date><risdate>2012</risdate><volume>47</volume><issue>5</issue><spage>2316</spage><epage>2321</epage><pages>2316-2321</pages><issn>0022-2461</issn><eissn>1573-4803</eissn><abstract>First-principles calculations based on the tight-binding linear muffin-tin orbital (TB-LMTO) method are performed to investigate the occurrence of spin polarization in the alkali-metal oxides (M
2
O) [M: Li, Na, K, Rb] in antifluorite (anti-CaF
2
-type) structure with non-magnetic
sp
(F, Cl, Br and I) dopants. The calculations reveal that non-magnetic substitutional doping at cation site can induce stable half-metallic ferromagnetic ground state in I
2
-VI compounds. Total energy calculations show that the antifluorite ferromagnetic state is energetically more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 2.00 μB per dopant atom.</abstract><cop>Boston</cop><pub>Springer US</pub><doi>10.1007/s10853-011-6046-y</doi><tpages>6</tpages></addata></record> |
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| subjects | Alkali metals Bulk modulus Characterization and Evaluation of Materials Chemistry and Materials Science Classical Mechanics Crystallography and Scattering Methods Dopants Ferromagnetism First principles Ground state Lattice parameters Lithium oxides Magnetic moments Magnetic properties Magnetism Materials Science Mathematical analysis Oxides Polarization (spin alignment) Polymer Sciences Solid Mechanics |
| title | Magnetism induced by nonmagnetic dopant in Li2O, Na2O, K2O and Rb2O: first-principles calculations |
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