Half antiperovskites VII – DFT modelling of shandites that are isoelectronic to Co3Sn2S2
Our discovery of half metal ferromagnetic (HFM) properties on shandite type Co3Sn2S2=Sn2Co3S2 about 20 years ago by DFT calculations opened the gate for fascinating discoveries like giant anomalous Hall effect and Weyl semimetal characteristics. Thereby, interest arose on electronic and magnetic str...
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| Veröffentlicht in: | Zeitschrift für anorganische und allgemeine Chemie (1950) 2022-03, Vol.648 (5), p.n/a |
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| container_title | Zeitschrift für anorganische und allgemeine Chemie (1950) |
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| creator | Marx, Clara Endriss, Jan Klopfer, Maxi Reichel, Werner Strakos, Christian Weihrich, Richard |
| description | Our discovery of half metal ferromagnetic (HFM) properties on shandite type Co3Sn2S2=Sn2Co3S2 about 20 years ago by DFT calculations opened the gate for fascinating discoveries like giant anomalous Hall effect and Weyl semimetal characteristics. Thereby, interest arose on electronic and magnetic structure effects upon substitution of M=Co and A=Sn sites in and between Co Kagomé layers. Non isoelectronic substitution to A=In or M=Ni causes a decay of magnetic properties to semiconducting diamagnetic InSnCo3S2 or paramagnetic semi metal Ni3Sn2S2. The present study addresses simultanious substitutions on both A and M sites to novel isoelectronic compounds of Co3Sn2S2. Therefore, DFT calculations were performed on model structures MM'2AA'X2 (M=Fe, Co, Ni; A=In, Sn, Sb; X=S). By the given approach, target compositions are identified that are interesting for future investigations and discoveries. |
| doi_str_mv | 10.1002/zaac.202100195 |
| format | Article |
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Thereby, interest arose on electronic and magnetic structure effects upon substitution of M=Co and A=Sn sites in and between Co Kagomé layers. Non isoelectronic substitution to A=In or M=Ni causes a decay of magnetic properties to semiconducting diamagnetic InSnCo3S2 or paramagnetic semi metal Ni3Sn2S2. The present study addresses simultanious substitutions on both A and M sites to novel isoelectronic compounds of Co3Sn2S2. Therefore, DFT calculations were performed on model structures MM'2AA'X2 (M=Fe, Co, Ni; A=In, Sn, Sb; X=S). 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Thereby, interest arose on electronic and magnetic structure effects upon substitution of M=Co and A=Sn sites in and between Co Kagomé layers. Non isoelectronic substitution to A=In or M=Ni causes a decay of magnetic properties to semiconducting diamagnetic InSnCo3S2 or paramagnetic semi metal Ni3Sn2S2. The present study addresses simultanious substitutions on both A and M sites to novel isoelectronic compounds of Co3Sn2S2. Therefore, DFT calculations were performed on model structures MM'2AA'X2 (M=Fe, Co, Ni; A=In, Sn, Sb; X=S). By the given approach, target compositions are identified that are interesting for future investigations and discoveries.</description><subject>Ab initio calculations</subject><subject>Antimony</subject><subject>Co3Sn2S2</subject><subject>Diamagnetism</subject><subject>electronic structure</subject><subject>Ferromagnetism</subject><subject>Half antiperovskite</subject><subject>Hall effect</subject><subject>Magnetic properties</subject><subject>Magnetic structure</subject><subject>shandite</subject><subject>Substituent effects</subject><subject>Substitutes</subject><subject>Tin</subject><issn>0044-2313</issn><issn>1521-3749</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>24P</sourceid><sourceid>WIN</sourceid><recordid>eNo9kL1OwzAYRS0EEqWwMltiTrH9-acZq0BppUoMLQxdLCexaUoahzgFlYl34A15ElKKOl1d6ehe6SB0TcmAEsJuP43JBoywrtBYnKAeFYxGoHh8inqEcB4xoHCOLkJYk44hQvTQcmJKh03VFrVt_Ht4LVob8PN0in--vvHdeIE3PrdlWVQv2DscVqbK_5B2ZVpsGouL4G1ps7bxVZHh1uPEw7xic3aJzpwpg736zz56Gt8vkkk0e3yYJqNZVDMFIgJrrGApI3EMwDNFM5nmyqROpkrKbChEmsvcKSXBsdgNBbcUZM5Nym0qQUEf3Rx268a_bW1o9dpvm6q71EzCMAbCuuU-ig_UR1Hana6bYmOanaZE7-XpvTx9lKeXo1FybPALOL1lUg</recordid><startdate>20220311</startdate><enddate>20220311</enddate><creator>Marx, Clara</creator><creator>Endriss, Jan</creator><creator>Klopfer, Maxi</creator><creator>Reichel, Werner</creator><creator>Strakos, Christian</creator><creator>Weihrich, Richard</creator><general>Wiley Subscription Services, Inc</general><scope>24P</scope><scope>WIN</scope></search><sort><creationdate>20220311</creationdate><title>Half antiperovskites VII – DFT modelling of shandites that are isoelectronic to Co3Sn2S2</title><author>Marx, Clara ; Endriss, Jan ; Klopfer, Maxi ; Reichel, Werner ; Strakos, Christian ; Weihrich, Richard</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p2735-3eae52b2099334c71c6bd7abf6b766c855bd6df7763f29f854e136d4ab4eb6373</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Ab initio calculations</topic><topic>Antimony</topic><topic>Co3Sn2S2</topic><topic>Diamagnetism</topic><topic>electronic structure</topic><topic>Ferromagnetism</topic><topic>Half antiperovskite</topic><topic>Hall effect</topic><topic>Magnetic properties</topic><topic>Magnetic structure</topic><topic>shandite</topic><topic>Substituent effects</topic><topic>Substitutes</topic><topic>Tin</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Marx, Clara</creatorcontrib><creatorcontrib>Endriss, Jan</creatorcontrib><creatorcontrib>Klopfer, Maxi</creatorcontrib><creatorcontrib>Reichel, Werner</creatorcontrib><creatorcontrib>Strakos, Christian</creatorcontrib><creatorcontrib>Weihrich, Richard</creatorcontrib><collection>Wiley Online Library (Open Access Collection)</collection><collection>Wiley Free Content</collection><jtitle>Zeitschrift für anorganische und allgemeine Chemie (1950)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Marx, Clara</au><au>Endriss, Jan</au><au>Klopfer, Maxi</au><au>Reichel, Werner</au><au>Strakos, Christian</au><au>Weihrich, Richard</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Half antiperovskites VII – DFT modelling of shandites that are isoelectronic to Co3Sn2S2</atitle><jtitle>Zeitschrift für anorganische und allgemeine Chemie (1950)</jtitle><date>2022-03-11</date><risdate>2022</risdate><volume>648</volume><issue>5</issue><epage>n/a</epage><issn>0044-2313</issn><eissn>1521-3749</eissn><abstract>Our discovery of half metal ferromagnetic (HFM) properties on shandite type Co3Sn2S2=Sn2Co3S2 about 20 years ago by DFT calculations opened the gate for fascinating discoveries like giant anomalous Hall effect and Weyl semimetal characteristics. Thereby, interest arose on electronic and magnetic structure effects upon substitution of M=Co and A=Sn sites in and between Co Kagomé layers. Non isoelectronic substitution to A=In or M=Ni causes a decay of magnetic properties to semiconducting diamagnetic InSnCo3S2 or paramagnetic semi metal Ni3Sn2S2. The present study addresses simultanious substitutions on both A and M sites to novel isoelectronic compounds of Co3Sn2S2. Therefore, DFT calculations were performed on model structures MM'2AA'X2 (M=Fe, Co, Ni; A=In, Sn, Sb; X=S). By the given approach, target compositions are identified that are interesting for future investigations and discoveries.</abstract><cop>Weinheim</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/zaac.202100195</doi><tpages>8</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Ab initio calculations Antimony Co3Sn2S2 Diamagnetism electronic structure Ferromagnetism Half antiperovskite Hall effect Magnetic properties Magnetic structure shandite Substituent effects Substitutes Tin |
| title | Half antiperovskites VII – DFT modelling of shandites that are isoelectronic to Co3Sn2S2 |
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