First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds
Identifieur interne : 000E16 ( Istex/Corpus ); précédent : 000E15; suivant : 000E17First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds
Auteurs : T. Chihi ; J. C. Parlebas ; M. GuemmazSource :
- physica status solidi (b) [ 0370-1972 ] ; 2011-12.
English descriptors
Abstract
Structural, elastic, electronic and optical properties of hexagonal β‐Nb2N and β‐Ta2N compounds are studied for different pressures. The computational technique is based on a plane wave pseudo potential (PWPP) method. The exchange correlation is treated using a generalized gradient approximation (GGA). We evaluate ground state quantities such as lattice parameter, bulk modulus and its pressure derivative, as well as elastic constants. The calculated equilibrium lattice is in rather good agreement with experimental data. Elastic constants and their pressure dependence are calculated using a static finite strain technique. We derive bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline β‐Nb2N and β‐Ta2N aggregates. Also, we present results of densities of states. Furthermore, starting from dynamical optical properties, the static dielectric constant ε(ω = 0) is calculated for both compounds, along with the corresponding static refractive index n(0). The present results are a pioneer quantitative theoretical prediction of elastic, electronic and optical properties in the case of β‐Nb2N and β‐Ta2N compounds.
Url:
DOI: 10.1002/pssb.201147033
Links to Exploration step
ISTEX:5A03B4D37B1C8E4A894773720C245B3F5D6C3FCBLe document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title><author><name sortKey="Chihi, T" sort="Chihi, T" uniqKey="Chihi T" first="T." last="Chihi">T. Chihi</name><affiliation><mods:affiliation>Laboratoire d'Elaboration de Nouveaux Matériaux et de leurs Caractérisations (ENMC), Université Ferhat Abbas, Sétif 19000, Algeria</mods:affiliation></affiliation></author><author><name sortKey="Parlebas, J C" sort="Parlebas, J C" uniqKey="Parlebas J" first="J. C." last="Parlebas">J. C. Parlebas</name><affiliation><mods:affiliation>IPCMS, UMR 7504 CNRS‐UDS, 23 rue du Loess, BP43, 67034 Strasbourg Cedex 2, France</mods:affiliation></affiliation></author><author><name sortKey="Guemmaz, M" sort="Guemmaz, M" uniqKey="Guemmaz M" first="M." last="Guemmaz">M. Guemmaz</name><affiliation><mods:affiliation>Laboratoire DAC, Université Ferhat Abbas, Sétif 19000, Algeria</mods:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB</idno><date when="2011" year="2011">2011</date><idno type="doi">10.1002/pssb.201147033</idno><idno type="url">https://api.istex.fr/document/5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB/fulltext/pdf</idno><idno type="wicri:Area/Istex/Corpus">000E16</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">000E16</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title><author><name sortKey="Chihi, T" sort="Chihi, T" uniqKey="Chihi T" first="T." last="Chihi">T. Chihi</name><affiliation><mods:affiliation>Laboratoire d'Elaboration de Nouveaux Matériaux et de leurs Caractérisations (ENMC), Université Ferhat Abbas, Sétif 19000, Algeria</mods:affiliation></affiliation></author><author><name sortKey="Parlebas, J C" sort="Parlebas, J C" uniqKey="Parlebas J" first="J. C." last="Parlebas">J. C. Parlebas</name><affiliation><mods:affiliation>IPCMS, UMR 7504 CNRS‐UDS, 23 rue du Loess, BP43, 67034 Strasbourg Cedex 2, France</mods:affiliation></affiliation></author><author><name sortKey="Guemmaz, M" sort="Guemmaz, M" uniqKey="Guemmaz M" first="M." last="Guemmaz">M. Guemmaz</name><affiliation><mods:affiliation>Laboratoire DAC, Université Ferhat Abbas, Sétif 19000, Algeria</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j">physica status solidi (b)</title><title level="j" type="abbrev">Phys. Status Solidi B</title><idno type="ISSN">0370-1972</idno><idno type="eISSN">1521-3951</idno><imprint><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Berlin</pubPlace><date type="published" when="2011-12">2011-12</date><biblScope unit="volume">248</biblScope><biblScope unit="issue">12</biblScope><biblScope unit="page" from="2787">2787</biblScope><biblScope unit="page" to="2792">2792</biblScope></imprint><idno type="ISSN">0370-1972</idno></series><idno type="istex">5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB</idno><idno type="DOI">10.1002/pssb.201147033</idno><idno type="ArticleID">PSSB201147033</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0370-1972</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>density functional theory</term><term>mechanical properties</term><term>nitrides</term><term>optical properties</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Structural, elastic, electronic and optical properties of hexagonal β‐Nb2N and β‐Ta2N compounds are studied for different pressures. The computational technique is based on a plane wave pseudo potential (PWPP) method. The exchange correlation is treated using a generalized gradient approximation (GGA). We evaluate ground state quantities such as lattice parameter, bulk modulus and its pressure derivative, as well as elastic constants. The calculated equilibrium lattice is in rather good agreement with experimental data. Elastic constants and their pressure dependence are calculated using a static finite strain technique. We derive bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline β‐Nb2N and β‐Ta2N aggregates. Also, we present results of densities of states. Furthermore, starting from dynamical optical properties, the static dielectric constant ε(ω = 0) is calculated for both compounds, along with the corresponding static refractive index n(0). The present results are a pioneer quantitative theoretical prediction of elastic, electronic and optical properties in the case of β‐Nb2N and β‐Ta2N compounds.</div></front></TEI><istex><corpusName>wiley</corpusName><author><json:item><name>T. Chihi</name><affiliations><json:string>Laboratoire d'Elaboration de Nouveaux Matériaux et de leurs Caractérisations (ENMC), Université Ferhat Abbas, Sétif 19000, Algeria</json:string></affiliations></json:item><json:item><name>J. C. Parlebas</name><affiliations><json:string>IPCMS, UMR 7504 CNRS‐UDS, 23 rue du Loess, BP43, 67034 Strasbourg Cedex 2, France</json:string></affiliations></json:item><json:item><name>M. Guemmaz</name><affiliations><json:string>Laboratoire DAC, Université Ferhat Abbas, Sétif 19000, Algeria</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>density functional theory</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>mechanical properties</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>nitrides</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>optical properties</value></json:item></subject><articleId><json:string>PSSB201147033</json:string></articleId><language><json:string>eng</json:string></language><originalGenre><json:string>article</json:string></originalGenre><abstract>Structural, elastic, electronic and optical properties of hexagonal β‐Nb2N and β‐Ta2N compounds are studied for different pressures. The computational technique is based on a plane wave pseudo potential (PWPP) method. The exchange correlation is treated using a generalized gradient approximation (GGA). We evaluate ground state quantities such as lattice parameter, bulk modulus and its pressure derivative, as well as elastic constants. The calculated equilibrium lattice is in rather good agreement with experimental data. Elastic constants and their pressure dependence are calculated using a static finite strain technique. We derive bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline β‐Nb2N and β‐Ta2N aggregates. Also, we present results of densities of states. Furthermore, starting from dynamical optical properties, the static dielectric constant ε(ω = 0) is calculated for both compounds, along with the corresponding static refractive index n(0). The present results are a pioneer quantitative theoretical prediction of elastic, electronic and optical properties in the case of β‐Nb2N and β‐Ta2N compounds.</abstract><qualityIndicators><score>5.032</score><pdfVersion>1.3</pdfVersion><pdfPageSize>595 x 791 pts</pdfPageSize><refBibsNative>true</refBibsNative><keywordCount>4</keywordCount><abstractCharCount>1152</abstractCharCount><pdfWordCount>3112</pdfWordCount><pdfCharCount>19201</pdfCharCount><pdfPageCount>6</pdfPageCount><abstractWordCount>160</abstractWordCount></qualityIndicators><title>First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title><genre><json:string>article</json:string></genre><host><volume>248</volume><publisherId><json:string>PSSB</json:string></publisherId><pages><total>6</total><last>2792</last><first>2787</first></pages><issn><json:string>0370-1972</json:string></issn><issue>12</issue><subject><json:item><value>Original Paper</value></json:item></subject><genre><json:string>journal</json:string></genre><language><json:string>unknown</json:string></language><eissn><json:string>1521-3951</json:string></eissn><title>physica status solidi (b)</title><doi><json:string>10.1002/(ISSN)1521-3951</json:string></doi></host><publicationDate>2011</publicationDate><copyrightDate>2011</copyrightDate><doi><json:string>10.1002/pssb.201147033</json:string></doi><id>5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB</id><score>0.055959143</score><fulltext><json:item><original>true</original><mimetype>application/pdf</mimetype><extension>pdf</extension><uri>https://api.istex.fr/document/5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB/fulltext/pdf</uri></json:item><json:item><original>false</original><mimetype>application/zip</mimetype><extension>zip</extension><uri>https://api.istex.fr/document/5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB/fulltext/zip</uri></json:item><istex:fulltextTEI uri="https://api.istex.fr/document/5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB/fulltext/tei"><teiHeader><fileDesc><titleStmt><title level="a" type="main" xml:lang="en">First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title></titleStmt><publicationStmt><authority>ISTEX</authority><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Berlin</pubPlace><availability><p>Copyright © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</p></availability><date>2011</date></publicationStmt><sourceDesc><biblStruct type="inbook"><analytic><title level="a" type="main" xml:lang="en">First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title><author xml:id="author-1"><persName><forename type="first">T.</forename><surname>Chihi</surname></persName><affiliation>Laboratoire d'Elaboration de Nouveaux Matériaux et de leurs Caractérisations (ENMC), Université Ferhat Abbas, Sétif 19000, Algeria</affiliation></author><author xml:id="author-2"><persName><forename type="first">J. C.</forename><surname>Parlebas</surname></persName><note type="correspondence"><p>Correspondence: Phone: 213 70 91 47 84, Fax: 213 36 92 75 10</p></note><affiliation>IPCMS, UMR 7504 CNRS‐UDS, 23 rue du Loess, BP43, 67034 Strasbourg Cedex 2, France</affiliation></author><author xml:id="author-3"><persName><forename type="first">M.</forename><surname>Guemmaz</surname></persName><affiliation>Laboratoire DAC, Université Ferhat Abbas, Sétif 19000, Algeria</affiliation></author></analytic><monogr><title level="j">physica status solidi (b)</title><title level="j" type="abbrev">Phys. Status Solidi B</title><idno type="pISSN">0370-1972</idno><idno type="eISSN">1521-3951</idno><idno type="DOI">10.1002/(ISSN)1521-3951</idno><imprint><publisher>WILEY‐VCH Verlag</publisher><pubPlace>Berlin</pubPlace><date type="published" when="2011-12"></date><biblScope unit="volume">248</biblScope><biblScope unit="issue">12</biblScope><biblScope unit="page" from="2787">2787</biblScope><biblScope unit="page" to="2792">2792</biblScope></imprint></monogr><idno type="istex">5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB</idno><idno type="DOI">10.1002/pssb.201147033</idno><idno type="ArticleID">PSSB201147033</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>2011</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>Structural, elastic, electronic and optical properties of hexagonal β‐Nb2N and β‐Ta2N compounds are studied for different pressures. The computational technique is based on a plane wave pseudo potential (PWPP) method. The exchange correlation is treated using a generalized gradient approximation (GGA). We evaluate ground state quantities such as lattice parameter, bulk modulus and its pressure derivative, as well as elastic constants. The calculated equilibrium lattice is in rather good agreement with experimental data. Elastic constants and their pressure dependence are calculated using a static finite strain technique. We derive bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline β‐Nb2N and β‐Ta2N aggregates. Also, we present results of densities of states. Furthermore, starting from dynamical optical properties, the static dielectric constant ε(ω = 0) is calculated for both compounds, along with the corresponding static refractive index n(0). The present results are a pioneer quantitative theoretical prediction of elastic, electronic and optical properties in the case of β‐Nb2N and β‐Ta2N compounds.</p></abstract><textClass xml:lang="en"><keywords scheme="keyword"><list><head>keywords</head><item><term>density functional theory</term></item><item><term>mechanical properties</term></item><item><term>nitrides</term></item><item><term>optical properties</term></item></list></keywords></textClass><textClass><keywords scheme="Journal Subject"><list><head>article-category</head><item><term>Original Paper</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="2011-01-20">Received</change><change when="2011-05-04">Registration</change><change when="2011-12">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Wiley, elements deleted: body"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" standalone="yes"</istex:xmlDeclaration><istex:document><component version="2.0" type="serialArticle" xml:lang="en"><header><publicationMeta level="product"><publisherInfo><publisherName>WILEY‐VCH Verlag</publisherName><publisherLoc>Berlin</publisherLoc></publisherInfo><doi registered="yes">10.1002/(ISSN)1521-3951</doi><issn type="print">0370-1972</issn><issn type="electronic">1521-3951</issn><idGroup><id type="product" value="PSSB"></id></idGroup><titleGroup><title type="main" xml:lang="en" sort="PHYSICA STATUS SOLIDI B">physica status solidi (b)</title><title type="tocForm">physica status solidi b</title><title type="short">Phys. Status Solidi B</title></titleGroup></publicationMeta><publicationMeta level="part" position="120"><doi origin="wiley" registered="yes">10.1002/pssb.v248.12</doi><numberingGroup><numbering type="journalVolume" number="248">248</numbering><numbering type="journalIssue">12</numbering></numberingGroup><coverDate startDate="2011-12">December 2011</coverDate></publicationMeta><publicationMeta level="unit" type="article" position="10" status="forIssue"><doi origin="wiley" registered="yes">10.1002/pssb.201147033</doi><idGroup><id type="unit" value="PSSB201147033"></id></idGroup><countGroup><count type="pageTotal" number="6"></count></countGroup><titleGroup><title type="articleCategory">Original Paper</title><title type="tocHeading1">Original Papers</title><title type="tocHeading2">Materials preparation, manipulation, and structure</title></titleGroup><copyright ownership="publisher">Copyright © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</copyright><eventGroup><event type="manuscriptReceived" date="2011-01-20"></event><event type="manuscriptRevised" date="2011-04-07"></event><event type="manuscriptAccepted" date="2011-05-04"></event><event type="xmlConverted" agent="Converter:JWSART34_TO_WML3G version:3.0 mode:FullText mathml2tex" date="2011-11-28"></event><event type="publishedOnlineEarlyUnpaginated" date="2011-05-27"></event><event type="publishedOnlineFinalForm" date="2011-11-25"></event><event type="firstOnline" date="2011-05-27"></event><event type="xmlConverted" agent="Converter:WILEY_ML3G_TO_WILEY_ML3GV2 version:3.8.8" date="2014-02-07"></event><event type="xmlConverted" agent="Converter:WML3G_To_WML3G version:4.1.7 mode:FullText,remove_FC" date="2014-11-03"></event></eventGroup><numberingGroup><numbering type="pageFirst">2787</numbering><numbering type="pageLast">2792</numbering></numberingGroup><correspondenceTo>Phone: 213 70 91 47 84, Fax: 213 36 92 75 10</correspondenceTo><linkGroup><link type="toTypesetVersion" href="file:PSSB.PSSB201147033.pdf"></link></linkGroup></publicationMeta><contentMeta><countGroup><count type="figureTotal" number="6"></count><count type="tableTotal" number="3"></count><count type="referenceTotal" number="30"></count><count type="wordTotal" number="3902"></count></countGroup><titleGroup><title type="main" xml:lang="en">First principles study of structural, elastic, electronic and optical properties of Nb<sub>2</sub>N and Ta<sub>2</sub>N compounds</title><title type="short" xml:lang="en">First principles study of the properties of Nb<sub>2</sub>N and Ta<sub>2</sub>N compounds</title></titleGroup><creators><creator xml:id="au1" creatorRole="author" affiliationRef="#af1"><personName><givenNames>T.</givenNames><familyName>Chihi</familyName></personName></creator><creator xml:id="au2" creatorRole="author" affiliationRef="#af2" corresponding="yes"><personName><givenNames>J. C.</givenNames><familyName>Parlebas</familyName></personName><contactDetails><email normalForm="parlebas@ipcms.u-strasbg.fr">parlebas@ipcms.u‐strasbg.fr</email></contactDetails></creator><creator xml:id="au3" creatorRole="author" affiliationRef="#af3"><personName><givenNames>M.</givenNames><familyName>Guemmaz</familyName></personName></creator></creators><affiliationGroup><affiliation xml:id="af1" countryCode="DZ" type="organization"><unparsedAffiliation>Laboratoire d'Elaboration de Nouveaux Matériaux et de leurs Caractérisations (ENMC), Université Ferhat Abbas, Sétif 19000, Algeria</unparsedAffiliation></affiliation><affiliation xml:id="af2" countryCode="FR" type="organization"><unparsedAffiliation>IPCMS, UMR 7504 CNRS‐UDS, 23 rue du Loess, BP43, 67034 Strasbourg Cedex 2, France</unparsedAffiliation></affiliation><affiliation xml:id="af3" countryCode="DZ" type="organization"><unparsedAffiliation>Laboratoire DAC, Université Ferhat Abbas, Sétif 19000, Algeria</unparsedAffiliation></affiliation></affiliationGroup><keywordGroup xml:lang="en" type="author"><keyword xml:id="kwd1">density functional theory</keyword><keyword xml:id="kwd2">mechanical properties</keyword><keyword xml:id="kwd3">nitrides</keyword><keyword xml:id="kwd4">optical properties</keyword></keywordGroup><abstractGroup><abstract type="main" xml:lang="en"><title type="main">Abstract</title><p>Structural, elastic, electronic and optical properties of hexagonal β‐Nb<sub>2</sub>N and β‐Ta<sub>2</sub>N compounds are studied for different pressures. The computational technique is based on a plane wave pseudo potential (PWPP) method. The exchange correlation is treated using a generalized gradient approximation (GGA). We evaluate ground state quantities such as lattice parameter, bulk modulus and its pressure derivative, as well as elastic constants. The calculated equilibrium lattice is in rather good agreement with experimental data. Elastic constants and their pressure dependence are calculated using a static finite strain technique. We derive bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline β‐Nb<sub>2</sub>N and β‐Ta<sub>2</sub>N aggregates. Also, we present results of densities of states. Furthermore, starting from dynamical optical properties, the static dielectric constant <i>ε</i>(<i>ω</i> = 0) is calculated for both compounds, along with the corresponding static refractive index <i>n</i>(0). The present results are a pioneer quantitative theoretical prediction of elastic, electronic and optical properties in the case of β‐Nb<sub>2</sub>N and β‐Ta<sub>2</sub>N compounds.</p></abstract></abstractGroup></contentMeta></header></component></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title></titleInfo><titleInfo type="abbreviated" lang="en"><title>First principles study of the properties of Nb2N and Ta2N compounds</title></titleInfo><titleInfo type="alternative" contentType="CDATA" lang="en"><title>First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds</title></titleInfo><name type="personal"><namePart type="given">T.</namePart><namePart type="family">Chihi</namePart><affiliation>Laboratoire d'Elaboration de Nouveaux Matériaux et de leurs Caractérisations (ENMC), Université Ferhat Abbas, Sétif 19000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">J. C.</namePart><namePart type="family">Parlebas</namePart><affiliation>IPCMS, UMR 7504 CNRS‐UDS, 23 rue du Loess, BP43, 67034 Strasbourg Cedex 2, France</affiliation><description>Correspondence: Phone: 213 70 91 47 84, Fax: 213 36 92 75 10</description><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M.</namePart><namePart type="family">Guemmaz</namePart><affiliation>Laboratoire DAC, Université Ferhat Abbas, Sétif 19000, Algeria</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="article" displayLabel="article"></genre><originInfo><publisher>WILEY‐VCH Verlag</publisher><place><placeTerm type="text">Berlin</placeTerm></place><dateIssued encoding="w3cdtf">2011-12</dateIssued><dateCaptured encoding="w3cdtf">2011-01-20</dateCaptured><dateValid encoding="w3cdtf">2011-05-04</dateValid><copyrightDate encoding="w3cdtf">2011</copyrightDate></originInfo><language><languageTerm type="code" authority="rfc3066">en</languageTerm><languageTerm type="code" authority="iso639-2b">eng</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType><extent unit="figures">6</extent><extent unit="tables">3</extent><extent unit="references">30</extent><extent unit="words">3902</extent></physicalDescription><abstract lang="en">Structural, elastic, electronic and optical properties of hexagonal β‐Nb2N and β‐Ta2N compounds are studied for different pressures. The computational technique is based on a plane wave pseudo potential (PWPP) method. The exchange correlation is treated using a generalized gradient approximation (GGA). We evaluate ground state quantities such as lattice parameter, bulk modulus and its pressure derivative, as well as elastic constants. The calculated equilibrium lattice is in rather good agreement with experimental data. Elastic constants and their pressure dependence are calculated using a static finite strain technique. We derive bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline β‐Nb2N and β‐Ta2N aggregates. Also, we present results of densities of states. Furthermore, starting from dynamical optical properties, the static dielectric constant ε(ω = 0) is calculated for both compounds, along with the corresponding static refractive index n(0). The present results are a pioneer quantitative theoretical prediction of elastic, electronic and optical properties in the case of β‐Nb2N and β‐Ta2N compounds.</abstract><subject lang="en"><genre>keywords</genre><topic>density functional theory</topic><topic>mechanical properties</topic><topic>nitrides</topic><topic>optical properties</topic></subject><relatedItem type="host"><titleInfo><title>physica status solidi (b)</title></titleInfo><titleInfo type="abbreviated"><title>Phys. Status Solidi B</title></titleInfo><genre type="journal">journal</genre><subject><genre>article-category</genre><topic>Original Paper</topic></subject><identifier type="ISSN">0370-1972</identifier><identifier type="eISSN">1521-3951</identifier><identifier type="DOI">10.1002/(ISSN)1521-3951</identifier><identifier type="PublisherID">PSSB</identifier><part><date>2011</date><detail type="volume"><caption>vol.</caption><number>248</number></detail><detail type="issue"><caption>no.</caption><number>12</number></detail><extent unit="pages"><start>2787</start><end>2792</end><total>6</total></extent></part></relatedItem><identifier type="istex">5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB</identifier><identifier type="DOI">10.1002/pssb.201147033</identifier><identifier type="ArticleID">PSSB201147033</identifier><accessCondition type="use and reproduction" contentType="copyright">Copyright © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</accessCondition><recordInfo><recordContentSource>WILEY</recordContentSource><recordOrigin>WILEY‐VCH Verlag</recordOrigin></recordInfo></mods></metadata><serie></serie></istex></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Terre/explor/CobaltMaghrebV1/Data/Istex/Corpus
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000E16 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Istex/Corpus/biblio.hfd -nk 000E16 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Terre
|area= CobaltMaghrebV1
|flux= Istex
|étape= Corpus
|type= RBID
|clé= ISTEX:5A03B4D37B1C8E4A894773720C245B3F5D6C3FCB
|texte= First principles study of structural, elastic, electronic and optical properties of Nb2N and Ta2N compounds
}}
| This area was generated with Dilib version V0.6.32. |  |