Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study
In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn 2 PtV using density functional theory. Generalized gradient approximation (GGA) and GGA + U , where U is Hubbard correlation, have been set forth to examine the material for various propertie...
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| Veröffentlicht in: | Journal of molecular modeling 2020-02, Vol.26 (2), p.35-35, Article 35 |
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| creator | Dar, Sajad Ahmad |
| description | In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn
2
PtV using density functional theory. Generalized gradient approximation (GGA) and GGA +
U
, where
U
is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA +
U
both present metallic nature for the compound. The calculated magnetic moment of 4.87
μ
B
was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (
B
), specific heat at constant volume (
C
v
), Grüneisen parameter (γ), and Debye temperature (
θ
D
) have been predicted with temperature and pressure variation, using quasi-harmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10
12
WK
−2
m
−1
s
−1
at 1000 K; hence, the material can find its possible application in waste heat management. |
| doi_str_mv | 10.1007/s00894-020-4290-2 |
| format | Article |
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2
PtV using density functional theory. Generalized gradient approximation (GGA) and GGA +
U
, where
U
is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA +
U
both present metallic nature for the compound. The calculated magnetic moment of 4.87
μ
B
was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (
B
), specific heat at constant volume (
C
v
), Grüneisen parameter (γ), and Debye temperature (
θ
D
) have been predicted with temperature and pressure variation, using quasi-harmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10
12
WK
−2
m
−1
s
−1
at 1000 K; hence, the material can find its possible application in waste heat management.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-020-4290-2</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Bulk modulus ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Current carriers ; Density functional theory ; Elastic anisotropy ; Electron spin ; Gruneisen parameter ; Heusler alloys ; High temperature ; Magnetic moments ; Magnetic properties ; Modulus of elasticity ; Molecular Medicine ; Original Paper ; Power factor ; Seebeck effect ; Specific heat ; Theoretical and Computational Chemistry ; Thermal conductivity ; Thermoelectric materials ; Thermoelectricity</subject><ispartof>Journal of molecular modeling, 2020-02, Vol.26 (2), p.35-35, Article 35</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2020</rights><rights>2020© Springer-Verlag GmbH Germany, part of Springer Nature 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c349t-aa2dc5fc591bbbf69d0f110c6c78dedd88e958a35cc9cad7ae9dd8bb82f055c43</citedby><cites>FETCH-LOGICAL-c349t-aa2dc5fc591bbbf69d0f110c6c78dedd88e958a35cc9cad7ae9dd8bb82f055c43</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/s00894-020-4290-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-020-4290-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Dar, Sajad Ahmad</creatorcontrib><title>Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn
2
PtV using density functional theory. Generalized gradient approximation (GGA) and GGA +
U
, where
U
is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA +
U
both present metallic nature for the compound. The calculated magnetic moment of 4.87
μ
B
was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (
B
), specific heat at constant volume (
C
v
), Grüneisen parameter (γ), and Debye temperature (
θ
D
) have been predicted with temperature and pressure variation, using quasi-harmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10
12
WK
−2
m
−1
s
−1
at 1000 K; hence, the material can find its possible application in waste heat management.</description><subject>Bulk modulus</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Current carriers</subject><subject>Density functional theory</subject><subject>Elastic anisotropy</subject><subject>Electron spin</subject><subject>Gruneisen parameter</subject><subject>Heusler alloys</subject><subject>High temperature</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Modulus of elasticity</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Power factor</subject><subject>Seebeck effect</subject><subject>Specific heat</subject><subject>Theoretical and Computational Chemistry</subject><subject>Thermal conductivity</subject><subject>Thermoelectric materials</subject><subject>Thermoelectricity</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp1kUFrFTEUhYNY8NH2B7gLuHHRqTeZybzEnRRtCxW7ULchk9x5nZJJnklGeL_DP2zGVygIXeVy73cOhxxC3jK4ZADbDxlAqq4BDk3HFTT8FdmA6mQjgLevyYb1rC5VB2_Iec6PAMC46AXnG_LnNvzGXKadKVMMNI4UPdqSYpjsBZ3NLmBZJ_Qm_xtmtA-mHo2_oOUB0xzdIZh5PZngnlbPHnSf4h5TmTCv5l8Dvy8_6Q0u2WOixvt4-EjNQKcw1QA0l8UdzsjJaHzG86f3lPz48vn71U1z9-369urTXWPbTpXGGO6sGK1QbBiGsVcORsbA9nYrHTonJSohTSusVda4rUFVl8Mg-QhC2K49Je-PvjXjr6X-gp6nbNF7EzAuWfO267ncilZW9N1_6GNcUqjpVqpTkjPJK8WOlE0x54Sj3qdpNumgGei1KX1sStem9NqUXjX8qMmVDTtMz84vi_4C0iGZUQ</recordid><startdate>20200201</startdate><enddate>20200201</enddate><creator>Dar, Sajad Ahmad</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20200201</creationdate><title>Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study</title><author>Dar, Sajad Ahmad</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c349t-aa2dc5fc591bbbf69d0f110c6c78dedd88e958a35cc9cad7ae9dd8bb82f055c43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Bulk modulus</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Current carriers</topic><topic>Density functional theory</topic><topic>Elastic anisotropy</topic><topic>Electron spin</topic><topic>Gruneisen parameter</topic><topic>Heusler alloys</topic><topic>High temperature</topic><topic>Magnetic moments</topic><topic>Magnetic properties</topic><topic>Modulus of elasticity</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Power factor</topic><topic>Seebeck effect</topic><topic>Specific heat</topic><topic>Theoretical and Computational Chemistry</topic><topic>Thermal conductivity</topic><topic>Thermoelectric materials</topic><topic>Thermoelectricity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dar, Sajad Ahmad</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dar, Sajad Ahmad</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2020-02-01</date><risdate>2020</risdate><volume>26</volume><issue>2</issue><spage>35</spage><epage>35</epage><pages>35-35</pages><artnum>35</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn
2
PtV using density functional theory. Generalized gradient approximation (GGA) and GGA +
U
, where
U
is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA +
U
both present metallic nature for the compound. The calculated magnetic moment of 4.87
μ
B
was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (
B
), specific heat at constant volume (
C
v
), Grüneisen parameter (γ), and Debye temperature (
θ
D
) have been predicted with temperature and pressure variation, using quasi-harmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10
12
WK
−2
m
−1
s
−1
at 1000 K; hence, the material can find its possible application in waste heat management.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-020-4290-2</doi><tpages>1</tpages></addata></record> |
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| ispartof | Journal of molecular modeling, 2020-02, Vol.26 (2), p.35-35, Article 35 |
| issn | 1610-2940 0948-5023 |
| language | eng |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Bulk modulus Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Current carriers Density functional theory Elastic anisotropy Electron spin Gruneisen parameter Heusler alloys High temperature Magnetic moments Magnetic properties Modulus of elasticity Molecular Medicine Original Paper Power factor Seebeck effect Specific heat Theoretical and Computational Chemistry Thermal conductivity Thermoelectric materials Thermoelectricity |
| title | Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study |
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