Ab Initio Investigation of Bi-Rich Bi1–xSbx Alloys
The atomic and electronic structures of Bi-rich B i 1 - x S b x alloys are investigated via ab initio simulation methods. The structural parameters in terms of rhombohedral and hexagonal lattice description as well as density of states (DOS) characteristics as a function of concentration are present...
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| Veröffentlicht in: | Journal of electronic materials 2014-09, Vol.43 (9), p.3110-3116 |
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| container_title | Journal of electronic materials |
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| creator | Khabibullin, A. R. Woods, L. M. |
| description | The atomic and electronic structures of Bi-rich
B
i
1
-
x
S
b
x
alloys are investigated via
ab initio
simulation methods. The structural parameters in terms of rhombohedral and hexagonal lattice description as well as density of states (DOS) characteristics as a function of concentration are presented. We show that nonlinearities in the lattice parameters are directly correlated with anomalous transport behavior in available experiments at concentrations less than 5%. The orbital and site projected DOS enable the analysis of relevant contributions from the different atoms. Our calculations also show that the spin–orbit coupling is crucial for the properties of these alloys. |
| doi_str_mv | 10.1007/s11664-014-3276-1 |
| format | Article |
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B
i
1
-
x
S
b
x
alloys are investigated via
ab initio
simulation methods. The structural parameters in terms of rhombohedral and hexagonal lattice description as well as density of states (DOS) characteristics as a function of concentration are presented. We show that nonlinearities in the lattice parameters are directly correlated with anomalous transport behavior in available experiments at concentrations less than 5%. The orbital and site projected DOS enable the analysis of relevant contributions from the different atoms. Our calculations also show that the spin–orbit coupling is crucial for the properties of these alloys.</description><identifier>ISSN: 0361-5235</identifier><identifier>EISSN: 1543-186X</identifier><identifier>DOI: 10.1007/s11664-014-3276-1</identifier><identifier>CODEN: JECMA5</identifier><language>eng</language><publisher>Boston: Springer US</publisher><subject>Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Electron states ; Electronics and Microelectronics ; Exact sciences and technology ; Instrumentation ; Level splitting and interactions ; Materials Science ; Optical and Electronic Materials ; Physics ; Solid State Physics ; Spin-orbit coupling, zeeman, stark, and strain splitting, jahn-teller effect ; Structure of solids and liquids; crystallography ; Structure of specific crystalline solids</subject><ispartof>Journal of electronic materials, 2014-09, Vol.43 (9), p.3110-3116</ispartof><rights>TMS 2014</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11664-014-3276-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11664-014-3276-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=28711814$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Khabibullin, A. R.</creatorcontrib><creatorcontrib>Woods, L. M.</creatorcontrib><title>Ab Initio Investigation of Bi-Rich Bi1–xSbx Alloys</title><title>Journal of electronic materials</title><addtitle>Journal of Elec Materi</addtitle><description>The atomic and electronic structures of Bi-rich
B
i
1
-
x
S
b
x
alloys are investigated via
ab initio
simulation methods. The structural parameters in terms of rhombohedral and hexagonal lattice description as well as density of states (DOS) characteristics as a function of concentration are presented. We show that nonlinearities in the lattice parameters are directly correlated with anomalous transport behavior in available experiments at concentrations less than 5%. The orbital and site projected DOS enable the analysis of relevant contributions from the different atoms. Our calculations also show that the spin–orbit coupling is crucial for the properties of these alloys.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Electron states</subject><subject>Electronics and Microelectronics</subject><subject>Exact sciences and technology</subject><subject>Instrumentation</subject><subject>Level splitting and interactions</subject><subject>Materials Science</subject><subject>Optical and Electronic Materials</subject><subject>Physics</subject><subject>Solid State Physics</subject><subject>Spin-orbit coupling, zeeman, stark, and strain splitting, jahn-teller effect</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Structure of specific crystalline solids</subject><issn>0361-5235</issn><issn>1543-186X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNotkMtKxDAUhoMoWEcfwF03LqM5uWdZBx0HBgQv4C6kaTtmqO3QVJnZ-Q6-oU9ihrr6OJyfw38-hC6BXAMh6iYCSMkxAY4ZVRLDEcpAcIZBy7djlBEmAQvKxCk6i3FDCAjQkCFelPmyC2PoE77qOIa1S0OX901-G_BT8O-J8Pv9s3sud3nRtv0-nqOTxrWxvvjnDL3e373MH_DqcbGcFyu8pVSPWJZKmaoSlSJGiFRTSFDeaM-M9NRwSj2nzEOpiRK6FopToRvDGOVMSenYDF1Nd7cuetc2g-t8iHY7hA837C3VCtITPOXolItp1a3rwW76z6FL1SwQe_BjJz82-bEHPxbYHzEBVX8</recordid><startdate>20140901</startdate><enddate>20140901</enddate><creator>Khabibullin, A. R.</creator><creator>Woods, L. M.</creator><general>Springer US</general><general>Springer</general><scope>IQODW</scope></search><sort><creationdate>20140901</creationdate><title>Ab Initio Investigation of Bi-Rich Bi1–xSbx Alloys</title><author>Khabibullin, A. R. ; Woods, L. M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p228t-6b779dd5d709551005617c98c396c29422c423c1b80758e574258f933243766a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Electron states</topic><topic>Electronics and Microelectronics</topic><topic>Exact sciences and technology</topic><topic>Instrumentation</topic><topic>Level splitting and interactions</topic><topic>Materials Science</topic><topic>Optical and Electronic Materials</topic><topic>Physics</topic><topic>Solid State Physics</topic><topic>Spin-orbit coupling, zeeman, stark, and strain splitting, jahn-teller effect</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Structure of specific crystalline solids</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Khabibullin, A. R.</creatorcontrib><creatorcontrib>Woods, L. M.</creatorcontrib><collection>Pascal-Francis</collection><jtitle>Journal of electronic materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Khabibullin, A. R.</au><au>Woods, L. M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab Initio Investigation of Bi-Rich Bi1–xSbx Alloys</atitle><jtitle>Journal of electronic materials</jtitle><stitle>Journal of Elec Materi</stitle><date>2014-09-01</date><risdate>2014</risdate><volume>43</volume><issue>9</issue><spage>3110</spage><epage>3116</epage><pages>3110-3116</pages><issn>0361-5235</issn><eissn>1543-186X</eissn><coden>JECMA5</coden><abstract>The atomic and electronic structures of Bi-rich
B
i
1
-
x
S
b
x
alloys are investigated via
ab initio
simulation methods. The structural parameters in terms of rhombohedral and hexagonal lattice description as well as density of states (DOS) characteristics as a function of concentration are presented. We show that nonlinearities in the lattice parameters are directly correlated with anomalous transport behavior in available experiments at concentrations less than 5%. The orbital and site projected DOS enable the analysis of relevant contributions from the different atoms. Our calculations also show that the spin–orbit coupling is crucial for the properties of these alloys.</abstract><cop>Boston</cop><pub>Springer US</pub><doi>10.1007/s11664-014-3276-1</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0361-5235 |
| ispartof | Journal of electronic materials, 2014-09, Vol.43 (9), p.3110-3116 |
| issn | 0361-5235 1543-186X |
| language | eng |
| recordid | cdi_pascalfrancis_primary_28711814 |
| source | SpringerNature Journals |
| subjects | Characterization and Evaluation of Materials Chemistry and Materials Science Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Electron states Electronics and Microelectronics Exact sciences and technology Instrumentation Level splitting and interactions Materials Science Optical and Electronic Materials Physics Solid State Physics Spin-orbit coupling, zeeman, stark, and strain splitting, jahn-teller effect Structure of solids and liquids crystallography Structure of specific crystalline solids |
| title | Ab Initio Investigation of Bi-Rich Bi1–xSbx Alloys |
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