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Structural and electronic properties of CuxAg1-xCl: First-principles study
. The structural and electronic properties of the ternary Cu x Ag 1 - x Cl alloy are investigated using a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) based on the density functional theory, within both the local density approximation (LDA) and the generalized grad...
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| Published in: | European physical journal plus 2017-11, Vol.132 (11), p.471, Article 471 |
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| Main Authors: | , , , , |
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| cites | cdi_FETCH-LOGICAL-c319t-d2ea58e8b6fb2be7d2cd0dd3cb1b68380e528c13e2c9ce2141dfe2941c9125453 |
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| container_issue | 11 |
| container_start_page | 471 |
| container_title | European physical journal plus |
| container_volume | 132 |
| creator | Rekab-Djabri, H. Louhibi-Fasla, S. Amari, S. Bahlouli, S. Elchikh, M. |
| description | .
The structural and electronic properties of the ternary
Cu
x
Ag
1
-
x
Cl
alloy are investigated using a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) based on the density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). The lattice constants, bulk modulus and band gap were calculated as a function of copper molar fraction
x
in rock salt (
B
1) and zincblende (
B
3) structures. These parameters were found to depend non-linearly on alloy concentration Cu, except for the lattice parameter which follows Vegard’s law. Our results predict the rock salt phase as the ground state for this ternary system. |
| doi_str_mv | 10.1140/epjp/i2017-11733-0 |
| format | article |
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The structural and electronic properties of the ternary
Cu
x
Ag
1
-
x
Cl
alloy are investigated using a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) based on the density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). The lattice constants, bulk modulus and band gap were calculated as a function of copper molar fraction
x
in rock salt (
B
1) and zincblende (
B
3) structures. These parameters were found to depend non-linearly on alloy concentration Cu, except for the lattice parameter which follows Vegard’s law. Our results predict the rock salt phase as the ground state for this ternary system.</description><identifier>ISSN: 2190-5444</identifier><identifier>EISSN: 2190-5444</identifier><identifier>DOI: 10.1140/epjp/i2017-11733-0</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Alloys ; Applied and Technical Physics ; Approximation ; Atomic ; Bulk modulus ; Complex Systems ; Condensed Matter Physics ; Copper ; Density functional theory ; Energy ; First principles ; Lattice parameters ; Mathematical analysis ; Mathematical and Computational Physics ; Molecular ; Optical and Plasma Physics ; Physics ; Physics and Astronomy ; Regular Article ; Rocks ; Ternary systems ; Theoretical ; Zincblende</subject><ispartof>European physical journal plus, 2017-11, Vol.132 (11), p.471, Article 471</ispartof><rights>Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2017</rights><rights>Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2017.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-d2ea58e8b6fb2be7d2cd0dd3cb1b68380e528c13e2c9ce2141dfe2941c9125453</citedby><cites>FETCH-LOGICAL-c319t-d2ea58e8b6fb2be7d2cd0dd3cb1b68380e528c13e2c9ce2141dfe2941c9125453</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Rekab-Djabri, H.</creatorcontrib><creatorcontrib>Louhibi-Fasla, S.</creatorcontrib><creatorcontrib>Amari, S.</creatorcontrib><creatorcontrib>Bahlouli, S.</creatorcontrib><creatorcontrib>Elchikh, M.</creatorcontrib><title>Structural and electronic properties of CuxAg1-xCl: First-principles study</title><title>European physical journal plus</title><addtitle>Eur. Phys. J. Plus</addtitle><description>.
The structural and electronic properties of the ternary
Cu
x
Ag
1
-
x
Cl
alloy are investigated using a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) based on the density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). The lattice constants, bulk modulus and band gap were calculated as a function of copper molar fraction
x
in rock salt (
B
1) and zincblende (
B
3) structures. These parameters were found to depend non-linearly on alloy concentration Cu, except for the lattice parameter which follows Vegard’s law. Our results predict the rock salt phase as the ground state for this ternary system.</description><subject>Alloys</subject><subject>Applied and Technical Physics</subject><subject>Approximation</subject><subject>Atomic</subject><subject>Bulk modulus</subject><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Energy</subject><subject>First principles</subject><subject>Lattice parameters</subject><subject>Mathematical analysis</subject><subject>Mathematical and Computational Physics</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Regular Article</subject><subject>Rocks</subject><subject>Ternary systems</subject><subject>Theoretical</subject><subject>Zincblende</subject><issn>2190-5444</issn><issn>2190-5444</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp9UMFOwzAMjRBITGM_wKkS57A4SdeG21QxBprEAThHbeJOnUpbklTa_p5sQ4ITvtiS33t-foTcArsHkGyOw26YN5xBRgEyISi7IBMOitFUSnn5Z74mM-93LJZUIJWckJe34EYTRle2SdnZBFs0wfVdY5LB9QO60KBP-jopxv1yC3RftA_JqnE-0ME1nWmGNu59GO3hhlzVZetx9tOn5GP1-F6s6eb16blYbqgRoAK1HMs0x7xa1BWvMLPcWGatMBVUi1zkDFOeGxDIjTLIQYKtkSsJRgFPZSqm5O6sGw1-jeiD3vWj6-JJzRVnPEtzlUUUP6OM6713WOvo97N0Bw1MH2PTx9j0KTZ9ik2zSBJnkj8-t0X3K_0P6xvnFXJT</recordid><startdate>20171101</startdate><enddate>20171101</enddate><creator>Rekab-Djabri, H.</creator><creator>Louhibi-Fasla, S.</creator><creator>Amari, S.</creator><creator>Bahlouli, S.</creator><creator>Elchikh, M.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>BKSAR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>P5Z</scope><scope>P62</scope><scope>PCBAR</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope></search><sort><creationdate>20171101</creationdate><title>Structural and electronic properties of CuxAg1-xCl: First-principles study</title><author>Rekab-Djabri, H. ; Louhibi-Fasla, S. ; Amari, S. ; Bahlouli, S. ; Elchikh, M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-d2ea58e8b6fb2be7d2cd0dd3cb1b68380e528c13e2c9ce2141dfe2941c9125453</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Alloys</topic><topic>Applied and Technical Physics</topic><topic>Approximation</topic><topic>Atomic</topic><topic>Bulk modulus</topic><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Energy</topic><topic>First principles</topic><topic>Lattice parameters</topic><topic>Mathematical analysis</topic><topic>Mathematical and Computational Physics</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Regular Article</topic><topic>Rocks</topic><topic>Ternary systems</topic><topic>Theoretical</topic><topic>Zincblende</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rekab-Djabri, H.</creatorcontrib><creatorcontrib>Louhibi-Fasla, S.</creatorcontrib><creatorcontrib>Amari, S.</creatorcontrib><creatorcontrib>Bahlouli, S.</creatorcontrib><creatorcontrib>Elchikh, M.</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>AUTh Library subscriptions: ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Earth, Atmospheric & Aquatic Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central</collection><collection>SciTech Premium Collection</collection><collection>ProQuest advanced technologies & aerospace journals</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Earth, Atmospheric & Aquatic Science Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><jtitle>European physical journal plus</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rekab-Djabri, H.</au><au>Louhibi-Fasla, S.</au><au>Amari, S.</au><au>Bahlouli, S.</au><au>Elchikh, M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural and electronic properties of CuxAg1-xCl: First-principles study</atitle><jtitle>European physical journal plus</jtitle><stitle>Eur. Phys. J. Plus</stitle><date>2017-11-01</date><risdate>2017</risdate><volume>132</volume><issue>11</issue><spage>471</spage><pages>471-</pages><artnum>471</artnum><issn>2190-5444</issn><eissn>2190-5444</eissn><abstract>.
The structural and electronic properties of the ternary
Cu
x
Ag
1
-
x
Cl
alloy are investigated using a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) based on the density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). The lattice constants, bulk modulus and band gap were calculated as a function of copper molar fraction
x
in rock salt (
B
1) and zincblende (
B
3) structures. These parameters were found to depend non-linearly on alloy concentration Cu, except for the lattice parameter which follows Vegard’s law. Our results predict the rock salt phase as the ground state for this ternary system.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjp/i2017-11733-0</doi></addata></record> |
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| ispartof | European physical journal plus, 2017-11, Vol.132 (11), p.471, Article 471 |
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| subjects | Alloys Applied and Technical Physics Approximation Atomic Bulk modulus Complex Systems Condensed Matter Physics Copper Density functional theory Energy First principles Lattice parameters Mathematical analysis Mathematical and Computational Physics Molecular Optical and Plasma Physics Physics Physics and Astronomy Regular Article Rocks Ternary systems Theoretical Zincblende |
| title | Structural and electronic properties of CuxAg1-xCl: First-principles study |
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