Density functional theory study of the magnetic moment of solute Mn in bcc Fe
An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferr...
Gespeichert in:
| Veröffentlicht in: | Physical review. B 2018-07, Vol.98 (2), p.024418, Article 024418 |
|---|---|
| Hauptverfasser: | , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 2 |
| container_start_page | 024418 |
| container_title | Physical review. B |
| container_volume | 98 |
| creator | King, D. J. M. Middleburgh, S. C. Burr, P. A. Whiting, T. M. Fossati, P. C. Wenman, M. R. |
| description | An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along 〈111〉 which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment. |
| doi_str_mv | 10.1103/PhysRevB.98.024418 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_hal_p</sourceid><recordid>TN_cdi_hal_primary_oai_HAL_hal_03551347v1</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2127422820</sourcerecordid><originalsourceid>FETCH-LOGICAL-c419t-496b73884f0f506aba4080ca40974c7204bf24a34c8d2751cb4a4fc2cbb018d33</originalsourceid><addsrcrecordid>eNo9kF1LwzAYhYsoOOb-gFcBr7zofPPRNrmc0zlhQxG9DmmWuI62mU066L-3pbqb9-PwcOCcKLrFMMcY6MP7vvMf5vQ4F3wOhDHML6IJYamIhUjF5flO4DqaeX8AAJyCyEBMou2TqX0ROmTbWofC1apEYW9c0yEf2l2HnB1-VKnv2oRCo8pVpg6D7F3ZBoO2NSpqlGuNVuYmurKq9Gb2t6fR1-r5c7mON28vr8vFJtYMixAzkeYZ5ZxZsAmkKlcMOOh-iozpjADLLWGKMs13JEuwzpliVhOd54D5jtJpdD_67lUpj01RqaaTThVyvdjIQQOaJJiy7IR79m5kj437aY0P8uDaps_pJcEkY4RwAj1FRko3zvvG2LMtBjm0LP9bloLLsWX6C5uXb7g</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2127422820</pqid></control><display><type>article</type><title>Density functional theory study of the magnetic moment of solute Mn in bcc Fe</title><source>American Physical Society Journals</source><creator>King, D. J. M. ; Middleburgh, S. C. ; Burr, P. A. ; Whiting, T. M. ; Fossati, P. C. ; Wenman, M. R.</creator><creatorcontrib>King, D. J. M. ; Middleburgh, S. C. ; Burr, P. A. ; Whiting, T. M. ; Fossati, P. C. ; Wenman, M. R.</creatorcontrib><description>An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along 〈111〉 which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment.</description><identifier>ISSN: 2469-9950</identifier><identifier>EISSN: 2469-9969</identifier><identifier>DOI: 10.1103/PhysRevB.98.024418</identifier><language>eng</language><publisher>College Park: American Physical Society</publisher><subject>Antiferromagnetism ; Compressive properties ; Condensed Matter ; Coupling ; Density functional theory ; Ferromagnetism ; Interstitial defects ; Magnetic moments ; Magnetism ; Manganese ; Materials Science ; Physics ; Vacancies</subject><ispartof>Physical review. B, 2018-07, Vol.98 (2), p.024418, Article 024418</ispartof><rights>Copyright American Physical Society Jul 1, 2018</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c419t-496b73884f0f506aba4080ca40974c7204bf24a34c8d2751cb4a4fc2cbb018d33</citedby><cites>FETCH-LOGICAL-c419t-496b73884f0f506aba4080ca40974c7204bf24a34c8d2751cb4a4fc2cbb018d33</cites><orcidid>0000-0001-8230-6422</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,2876,2877,27924,27925</link.rule.ids><backlink>$$Uhttps://hal.science/hal-03551347$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>King, D. J. M.</creatorcontrib><creatorcontrib>Middleburgh, S. C.</creatorcontrib><creatorcontrib>Burr, P. A.</creatorcontrib><creatorcontrib>Whiting, T. M.</creatorcontrib><creatorcontrib>Fossati, P. C.</creatorcontrib><creatorcontrib>Wenman, M. R.</creatorcontrib><title>Density functional theory study of the magnetic moment of solute Mn in bcc Fe</title><title>Physical review. B</title><description>An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along 〈111〉 which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment.</description><subject>Antiferromagnetism</subject><subject>Compressive properties</subject><subject>Condensed Matter</subject><subject>Coupling</subject><subject>Density functional theory</subject><subject>Ferromagnetism</subject><subject>Interstitial defects</subject><subject>Magnetic moments</subject><subject>Magnetism</subject><subject>Manganese</subject><subject>Materials Science</subject><subject>Physics</subject><subject>Vacancies</subject><issn>2469-9950</issn><issn>2469-9969</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNo9kF1LwzAYhYsoOOb-gFcBr7zofPPRNrmc0zlhQxG9DmmWuI62mU066L-3pbqb9-PwcOCcKLrFMMcY6MP7vvMf5vQ4F3wOhDHML6IJYamIhUjF5flO4DqaeX8AAJyCyEBMou2TqX0ROmTbWofC1apEYW9c0yEf2l2HnB1-VKnv2oRCo8pVpg6D7F3ZBoO2NSpqlGuNVuYmurKq9Gb2t6fR1-r5c7mON28vr8vFJtYMixAzkeYZ5ZxZsAmkKlcMOOh-iozpjADLLWGKMs13JEuwzpliVhOd54D5jtJpdD_67lUpj01RqaaTThVyvdjIQQOaJJiy7IR79m5kj437aY0P8uDaps_pJcEkY4RwAj1FRko3zvvG2LMtBjm0LP9bloLLsWX6C5uXb7g</recordid><startdate>20180720</startdate><enddate>20180720</enddate><creator>King, D. J. M.</creator><creator>Middleburgh, S. C.</creator><creator>Burr, P. A.</creator><creator>Whiting, T. M.</creator><creator>Fossati, P. C.</creator><creator>Wenman, M. R.</creator><general>American Physical Society</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0001-8230-6422</orcidid></search><sort><creationdate>20180720</creationdate><title>Density functional theory study of the magnetic moment of solute Mn in bcc Fe</title><author>King, D. J. M. ; Middleburgh, S. C. ; Burr, P. A. ; Whiting, T. M. ; Fossati, P. C. ; Wenman, M. R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c419t-496b73884f0f506aba4080ca40974c7204bf24a34c8d2751cb4a4fc2cbb018d33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Antiferromagnetism</topic><topic>Compressive properties</topic><topic>Condensed Matter</topic><topic>Coupling</topic><topic>Density functional theory</topic><topic>Ferromagnetism</topic><topic>Interstitial defects</topic><topic>Magnetic moments</topic><topic>Magnetism</topic><topic>Manganese</topic><topic>Materials Science</topic><topic>Physics</topic><topic>Vacancies</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>King, D. J. M.</creatorcontrib><creatorcontrib>Middleburgh, S. C.</creatorcontrib><creatorcontrib>Burr, P. A.</creatorcontrib><creatorcontrib>Whiting, T. M.</creatorcontrib><creatorcontrib>Fossati, P. C.</creatorcontrib><creatorcontrib>Wenman, M. R.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Physical review. B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>King, D. J. M.</au><au>Middleburgh, S. C.</au><au>Burr, P. A.</au><au>Whiting, T. M.</au><au>Fossati, P. C.</au><au>Wenman, M. R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density functional theory study of the magnetic moment of solute Mn in bcc Fe</atitle><jtitle>Physical review. B</jtitle><date>2018-07-20</date><risdate>2018</risdate><volume>98</volume><issue>2</issue><spage>024418</spage><pages>024418-</pages><artnum>024418</artnum><issn>2469-9950</issn><eissn>2469-9969</eissn><abstract>An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in α-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along 〈111〉 which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment.</abstract><cop>College Park</cop><pub>American Physical Society</pub><doi>10.1103/PhysRevB.98.024418</doi><orcidid>https://orcid.org/0000-0001-8230-6422</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2469-9950 |
| ispartof | Physical review. B, 2018-07, Vol.98 (2), p.024418, Article 024418 |
| issn | 2469-9950 2469-9969 |
| language | eng |
| recordid | cdi_hal_primary_oai_HAL_hal_03551347v1 |
| source | American Physical Society Journals |
| subjects | Antiferromagnetism Compressive properties Condensed Matter Coupling Density functional theory Ferromagnetism Interstitial defects Magnetic moments Magnetism Manganese Materials Science Physics Vacancies |
| title | Density functional theory study of the magnetic moment of solute Mn in bcc Fe |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T12%3A52%3A56IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_hal_p&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Density%20functional%20theory%20study%20of%20the%20magnetic%20moment%20of%20solute%20Mn%20in%20bcc%20Fe&rft.jtitle=Physical%20review.%20B&rft.au=King,%20D.%20J.%20M.&rft.date=2018-07-20&rft.volume=98&rft.issue=2&rft.spage=024418&rft.pages=024418-&rft.artnum=024418&rft.issn=2469-9950&rft.eissn=2469-9969&rft_id=info:doi/10.1103/PhysRevB.98.024418&rft_dat=%3Cproquest_hal_p%3E2127422820%3C/proquest_hal_p%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2127422820&rft_id=info:pmid/&rfr_iscdi=true |