First principles study of structural, electronic and optical properties of AgSbS2
In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure...
Gespeichert in:
| Veröffentlicht in: | Materials science in semiconductor processing 2013-12, Vol.16 (6), p.1439-1446 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1446 |
|---|---|
| container_issue | 6 |
| container_start_page | 1439 |
| container_title | Materials science in semiconductor processing |
| container_volume | 16 |
| creator | Berri, Saadi Maouche, D. Bouarissa, N. Medkour, Y. |
| description | In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap X→(LГ) for AF-IIb phase (semiconductor) and a negative band gap W→(ГX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14eV have also been reported and discussed. |
| doi_str_mv | 10.1016/j.mssp.2013.04.009 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1513443482</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S136980011300111X</els_id><sourcerecordid>1513443482</sourcerecordid><originalsourceid>FETCH-LOGICAL-c363t-39df66327b8e7ff3a3e023b7dde57011bdf2173b2c6934b4ec86f141308338603</originalsourceid><addsrcrecordid>eNp9kMFK5EAQhsPiguO4L-ApF8GDiVVdPZ0EvIisqyCIuHtuOp3qpYdMErsTwbe3hxGPnroO_1fV_5dlZwglAqqrbbmLcSoFIJUgS4DmR7bCuqJCQo1HaSbVFDUAHmcnMW4BYCNQrbLnOx_inE_BD9ZPPcc8zkv3no8uDWGx8xJMf5lzz3YO4-BtboYuH6fZW9MnbJw4zD5hCbj5_9K-iNPspzN95F-f7zr7d_f77-198fj05-H25rGwpGguqOmcUiSqtubKOTLEIKituo43FSC2nRNYUSusaki2km2tHEokqIlqBbTOLg570ydeF46z3vloue_NwOMSNW6QpCRZixQVh6gNY4yBnU59dya8awS996e3eu9P7_1pkDr5S9D5534TU1cXTDIUv0hRNQhSyJS7PuQ4lX3zHHS0ngfLnQ9Jmu5G_92ZD727hek</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1513443482</pqid></control><display><type>article</type><title>First principles study of structural, electronic and optical properties of AgSbS2</title><source>Elsevier ScienceDirect Journals</source><creator>Berri, Saadi ; Maouche, D. ; Bouarissa, N. ; Medkour, Y.</creator><creatorcontrib>Berri, Saadi ; Maouche, D. ; Bouarissa, N. ; Medkour, Y.</creatorcontrib><description>In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap X→(LГ) for AF-IIb phase (semiconductor) and a negative band gap W→(ГX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14eV have also been reported and discussed.</description><identifier>ISSN: 1369-8001</identifier><identifier>EISSN: 1873-4081</identifier><identifier>DOI: 10.1016/j.mssp.2013.04.009</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Derivatives ; Electron states ; Electronic structure ; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals ; Electronics ; Exact sciences and technology ; FP-LAPW ; High-pressure and shock-wave effects in solids and liquids ; Materials science ; Mathematical analysis ; Mechanical and acoustical properties of condensed matter ; Methods of electronic structure calculations ; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity ; Optical properties ; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation ; Optical properties of bulk materials and thin films ; Phase transformations ; Phase transition ; Physics ; Plane waves ; PP-PW ; Semiconductors</subject><ispartof>Materials science in semiconductor processing, 2013-12, Vol.16 (6), p.1439-1446</ispartof><rights>2013 Elsevier Ltd</rights><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c363t-39df66327b8e7ff3a3e023b7dde57011bdf2173b2c6934b4ec86f141308338603</citedby><cites>FETCH-LOGICAL-c363t-39df66327b8e7ff3a3e023b7dde57011bdf2173b2c6934b4ec86f141308338603</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S136980011300111X$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27910424$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Berri, Saadi</creatorcontrib><creatorcontrib>Maouche, D.</creatorcontrib><creatorcontrib>Bouarissa, N.</creatorcontrib><creatorcontrib>Medkour, Y.</creatorcontrib><title>First principles study of structural, electronic and optical properties of AgSbS2</title><title>Materials science in semiconductor processing</title><description>In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap X→(LГ) for AF-IIb phase (semiconductor) and a negative band gap W→(ГX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14eV have also been reported and discussed.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Derivatives</subject><subject>Electron states</subject><subject>Electronic structure</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals</subject><subject>Electronics</subject><subject>Exact sciences and technology</subject><subject>FP-LAPW</subject><subject>High-pressure and shock-wave effects in solids and liquids</subject><subject>Materials science</subject><subject>Mathematical analysis</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Methods of electronic structure calculations</subject><subject>Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity</subject><subject>Optical properties</subject><subject>Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation</subject><subject>Optical properties of bulk materials and thin films</subject><subject>Phase transformations</subject><subject>Phase transition</subject><subject>Physics</subject><subject>Plane waves</subject><subject>PP-PW</subject><subject>Semiconductors</subject><issn>1369-8001</issn><issn>1873-4081</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><recordid>eNp9kMFK5EAQhsPiguO4L-ApF8GDiVVdPZ0EvIisqyCIuHtuOp3qpYdMErsTwbe3hxGPnroO_1fV_5dlZwglAqqrbbmLcSoFIJUgS4DmR7bCuqJCQo1HaSbVFDUAHmcnMW4BYCNQrbLnOx_inE_BD9ZPPcc8zkv3no8uDWGx8xJMf5lzz3YO4-BtboYuH6fZW9MnbJw4zD5hCbj5_9K-iNPspzN95F-f7zr7d_f77-198fj05-H25rGwpGguqOmcUiSqtubKOTLEIKituo43FSC2nRNYUSusaki2km2tHEokqIlqBbTOLg570ydeF46z3vloue_NwOMSNW6QpCRZixQVh6gNY4yBnU59dya8awS996e3eu9P7_1pkDr5S9D5534TU1cXTDIUv0hRNQhSyJS7PuQ4lX3zHHS0ngfLnQ9Jmu5G_92ZD727hek</recordid><startdate>20131201</startdate><enddate>20131201</enddate><creator>Berri, Saadi</creator><creator>Maouche, D.</creator><creator>Bouarissa, N.</creator><creator>Medkour, Y.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20131201</creationdate><title>First principles study of structural, electronic and optical properties of AgSbS2</title><author>Berri, Saadi ; Maouche, D. ; Bouarissa, N. ; Medkour, Y.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c363t-39df66327b8e7ff3a3e023b7dde57011bdf2173b2c6934b4ec86f141308338603</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Derivatives</topic><topic>Electron states</topic><topic>Electronic structure</topic><topic>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</topic><topic>Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals</topic><topic>Electronics</topic><topic>Exact sciences and technology</topic><topic>FP-LAPW</topic><topic>High-pressure and shock-wave effects in solids and liquids</topic><topic>Materials science</topic><topic>Mathematical analysis</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Methods of electronic structure calculations</topic><topic>Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity</topic><topic>Optical properties</topic><topic>Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation</topic><topic>Optical properties of bulk materials and thin films</topic><topic>Phase transformations</topic><topic>Phase transition</topic><topic>Physics</topic><topic>Plane waves</topic><topic>PP-PW</topic><topic>Semiconductors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Berri, Saadi</creatorcontrib><creatorcontrib>Maouche, D.</creatorcontrib><creatorcontrib>Bouarissa, N.</creatorcontrib><creatorcontrib>Medkour, Y.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</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 science in semiconductor processing</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Berri, Saadi</au><au>Maouche, D.</au><au>Bouarissa, N.</au><au>Medkour, Y.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First principles study of structural, electronic and optical properties of AgSbS2</atitle><jtitle>Materials science in semiconductor processing</jtitle><date>2013-12-01</date><risdate>2013</risdate><volume>16</volume><issue>6</issue><spage>1439</spage><epage>1446</epage><pages>1439-1446</pages><issn>1369-8001</issn><eissn>1873-4081</eissn><abstract>In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap X→(LГ) for AF-IIb phase (semiconductor) and a negative band gap W→(ГX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14eV have also been reported and discussed.</abstract><cop>Kidlington</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.mssp.2013.04.009</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1369-8001 |
| ispartof | Materials science in semiconductor processing, 2013-12, Vol.16 (6), p.1439-1446 |
| issn | 1369-8001 1873-4081 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1513443482 |
| source | Elsevier ScienceDirect Journals |
| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Derivatives Electron states Electronic structure Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals Electronics Exact sciences and technology FP-LAPW High-pressure and shock-wave effects in solids and liquids Materials science Mathematical analysis Mechanical and acoustical properties of condensed matter Methods of electronic structure calculations Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity Optical properties Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation Optical properties of bulk materials and thin films Phase transformations Phase transition Physics Plane waves PP-PW Semiconductors |
| title | First principles study of structural, electronic and optical properties of AgSbS2 |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-29T08%3A28%3A29IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=First%20principles%20study%20of%20structural,%20electronic%20and%20optical%20properties%20of%20AgSbS2&rft.jtitle=Materials%20science%20in%20semiconductor%20processing&rft.au=Berri,%20Saadi&rft.date=2013-12-01&rft.volume=16&rft.issue=6&rft.spage=1439&rft.epage=1446&rft.pages=1439-1446&rft.issn=1369-8001&rft.eissn=1873-4081&rft_id=info:doi/10.1016/j.mssp.2013.04.009&rft_dat=%3Cproquest_cross%3E1513443482%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1513443482&rft_id=info:pmid/&rft_els_id=S136980011300111X&rfr_iscdi=true |