Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study
Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to rep...
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| Veröffentlicht in: | Materials chemistry and physics 2017-05, Vol.192, p.291-298 |
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| creator | Un Nabi Lone, Ikram M. Mohamed, Sheik Sirajuddeen Shameem Banu, I.B. Sathik Basha, S. |
| description | Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr0.875NSb0.125. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds.
•Mn and Sb doped Chromium Nitride.•Structural properties.•Magnetic properties.•Elastic properties. |
| doi_str_mv | 10.1016/j.matchemphys.2017.01.065 |
| format | Article |
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•Mn and Sb doped Chromium Nitride.•Structural properties.•Magnetic properties.•Elastic properties.</description><identifier>ISSN: 0254-0584</identifier><identifier>EISSN: 1879-3312</identifier><identifier>DOI: 10.1016/j.matchemphys.2017.01.065</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>Atomic structure ; Band structure ; Band structure of solids ; Bulk modulus ; Chromium ; Chromium nitride ; Density of states ; Elastic properties ; Electric properties ; Full potential LAPW method ; Hubbard model ; Magnetic ; Magnetic properties ; Mechanical properties ; Modulus of elasticity ; Structural ; Structural stability</subject><ispartof>Materials chemistry and physics, 2017-05, Vol.192, p.291-298</ispartof><rights>2017 Elsevier B.V.</rights><rights>Copyright Elsevier BV May 1, 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c349t-c5298e93a49843e9425abbfb28e59775e9b994abbd968073a21be50d403927b03</citedby><cites>FETCH-LOGICAL-c349t-c5298e93a49843e9425abbfb28e59775e9b994abbd968073a21be50d403927b03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0254058417301001$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Un Nabi Lone, Ikram</creatorcontrib><creatorcontrib>M. Mohamed, Sheik Sirajuddeen</creatorcontrib><creatorcontrib>Shameem Banu, I.B.</creatorcontrib><creatorcontrib>Sathik Basha, S.</creatorcontrib><title>Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study</title><title>Materials chemistry and physics</title><description>Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr0.875NSb0.125. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds.
•Mn and Sb doped Chromium Nitride.•Structural properties.•Magnetic properties.•Elastic properties.</description><subject>Atomic structure</subject><subject>Band structure</subject><subject>Band structure of solids</subject><subject>Bulk modulus</subject><subject>Chromium</subject><subject>Chromium nitride</subject><subject>Density of states</subject><subject>Elastic properties</subject><subject>Electric properties</subject><subject>Full potential LAPW method</subject><subject>Hubbard model</subject><subject>Magnetic</subject><subject>Magnetic properties</subject><subject>Mechanical properties</subject><subject>Modulus of elasticity</subject><subject>Structural</subject><subject>Structural stability</subject><issn>0254-0584</issn><issn>1879-3312</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNqNUMtu2zAQJIoUqOP2H1jkGilLkbTEY2AkaQEHObg9ExS5qmlYj5BUAN_6D_3DfknpOoccc1rs7Mzs7hDylUHJgK1u9mVvkt1hP-2OsayA1SWwElbyA1mwplYF56y6IAuopChANuITuYxxD5nIGF-QbpvCbNMczOGa4sHE5C01g6O9-TXgqZnCOGFIHiMdO_o4_J9uW-oy7KjdhbH3c08Hn4J3SP_-_kNvM6mlPkN-pDHN7viZfOzMIeKX17okP-_vfqy_FZunh-_r201huVCpsLJSDSpuhGoERyUqadq2a6sGpapriapVSmTIqVUDNTcVa1GCE8BVVbfAl-Tq7Juvfp4xJr0f5zDklZopARJgxWRmqTPLhjHGgJ2egu9NOGoG-hSr3us3sepTrBqYzrFm7fqsxfzGi8ego_U4WHQ-oE3ajf4dLv8AVRaH0Q</recordid><startdate>20170501</startdate><enddate>20170501</enddate><creator>Un Nabi Lone, Ikram</creator><creator>M. 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Mohamed, Sheik Sirajuddeen</creatorcontrib><creatorcontrib>Shameem Banu, I.B.</creatorcontrib><creatorcontrib>Sathik Basha, S.</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>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Materials chemistry and physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Un Nabi Lone, Ikram</au><au>M. Mohamed, Sheik Sirajuddeen</au><au>Shameem Banu, I.B.</au><au>Sathik Basha, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study</atitle><jtitle>Materials chemistry and physics</jtitle><date>2017-05-01</date><risdate>2017</risdate><volume>192</volume><spage>291</spage><epage>298</epage><pages>291-298</pages><issn>0254-0584</issn><eissn>1879-3312</eissn><abstract>Structural, magnetic and elastic properties of Mn and Sb doped CrN were investigated by the electronic band structure calculations using Full Potential Linear Augmented Plane Wave (FP-LAPW) method. The host compound CrN was doped with Mn and Sb separately, in the doping concentration of 12.5% to replace Cr atoms. The introduction of Mn and Sb atoms replacing the Cr atoms does not change the structural stability of the compound. The changes in magnetic and elastic properties were investigated and compared in GGA and GGA+U methods. The doped CrN undergoes a relative increase in the magnetic order with the substitution of Mn and Sb atoms. In GGA method, the magnetic moments are found to be greater in Mn doped CrN than that found in Sb doped Cr0.875NSb0.125. When doped with Sb, the elastic moduli such as Young’s modulus, bulk modulus and rigidity modulus show a relative increase in comparison with that in Mn doped CrN. Using Hubbard model in GGA+U method, both the magnetic and elastic properties increase in Mn and Sb doped compounds.
•Mn and Sb doped Chromium Nitride.•Structural properties.•Magnetic properties.•Elastic properties.</abstract><cop>Lausanne</cop><pub>Elsevier B.V</pub><doi>10.1016/j.matchemphys.2017.01.065</doi><tpages>8</tpages></addata></record> |
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| subjects | Atomic structure Band structure Band structure of solids Bulk modulus Chromium Chromium nitride Density of states Elastic properties Electric properties Full potential LAPW method Hubbard model Magnetic Magnetic properties Mechanical properties Modulus of elasticity Structural Structural stability |
| title | Structural, elastic and magnetic properties of Mn and Sb doped chromium nitride – An ab initio study |
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