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Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)

Identifieur interne : 001183 ( Main/Repository ); précédent : 001182; suivant : 001184

Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)

Auteurs : RBID : Pascal:13-0116144

Descripteurs français

Pascal (Inist)
- Calcul ab initio, Piézoélectricité, Méthode fonctionnelle densité, Module cisaillement, Module Young, Célérité son, Coefficient Poisson, Anisotropie, Indium Lithium Sulfure Mixte, Indium Lithium Séléniure Mixte, Température Debye, Chalcogénure, Gallium Lithium Sulfure Mixte, Gallium Lithium Séléniure Mixte.

English descriptors

KwdEn :
- Ab initio calculations, Anisotropy, Chalcogenides, Debye temperature, Density functional method, Gallium Lithium Selenides Mixed, Gallium Lithium Sulfides Mixed, Indium Lithium Selenides Mixed, Indium Lithium Sulfides Mixed, Piezoelectricity, Poisson ratio, Shear modulus, Sound velocity, Young modulus.

Abstract

In this paper we report theoretical ab initio study of the elastic and piezoelectric properties of LiMX₂ (M ₌ Ga,ln; X = S, Se) by means of density functional theory (DFT). Other relevant quantities such as shear modulus, Young's modulus, sound velocity, Poisson's ratio, anisotropy factors, and Debye temperature have been calculated. The calculated Debye temperatures for LilnS₂ and LilnSe₂ are very close to experimental counterparts. Moreover, we present for the first time the investigation of the piezoelectric properties of LiGaS₂, LiGaSe₂ and LilnSe₂ using the density-functional perturbation theory (DFPT). The calculated piezoelectric tensors for LilnS₂ are in good agreement with the experimental data. These compounds that have reached crystal growth maturity show good piezoelectric property. For example, the calculated d₁₅ and d₃₃ piezoelectric coefficients of LiGaSe₂ are 5.02pN/C and 3.17pN/C respectively.

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Pascal:13-0116144

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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX<sub>2</sub>
 (M = Ga,In; X = S,Se)</title>
<author><name sortKey="Lagoun, Brahim" uniqKey="Lagoun B">Brahim Lagoun</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G</s1>
<s2>Laghouat 03000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
<wicri:noRegion>Laghouat 03000</wicri:noRegion>
</affiliation>
<affiliation wicri:level="1"><inist:fA14 i1="02"><s1>School of Physics, Faculty of Science, Université A.B. Belkaid-Tlemcen, BP 119</s1>
<s2>Tlemcen 13000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
<wicri:noRegion>Tlemcen 13000</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Bentria, Tayeb" uniqKey="Bentria T">Tayeb Bentria</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G</s1>
<s2>Laghouat 03000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
<wicri:noRegion>Laghouat 03000</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Bentria, Bachir" uniqKey="Bentria B">Bachir Bentria</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G</s1>
<s2>Laghouat 03000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</inist:fA14>
<country>Algérie</country>
<wicri:noRegion>Laghouat 03000</wicri:noRegion>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="inist">13-0116144</idno>
<date when="2013">2013</date>
<idno type="stanalyst">PASCAL 13-0116144 INIST</idno>
<idno type="RBID">Pascal:13-0116144</idno>
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<seriesStmt><idno type="ISSN">0927-0256</idno>
<title level="j" type="abbreviated">Comput. mater. sci.</title>
<title level="j" type="main">Computational materials science</title>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term>
<term>Anisotropy</term>
<term>Chalcogenides</term>
<term>Debye temperature</term>
<term>Density functional method</term>
<term>Gallium Lithium Selenides Mixed</term>
<term>Gallium Lithium Sulfides Mixed</term>
<term>Indium Lithium Selenides Mixed</term>
<term>Indium Lithium Sulfides Mixed</term>
<term>Piezoelectricity</term>
<term>Poisson ratio</term>
<term>Shear modulus</term>
<term>Sound velocity</term>
<term>Young modulus</term>
</keywords>
<keywords scheme="Pascal" xml:lang="fr"><term>Calcul ab initio</term>
<term>Piézoélectricité</term>
<term>Méthode fonctionnelle densité</term>
<term>Module cisaillement</term>
<term>Module Young</term>
<term>Célérité son</term>
<term>Coefficient Poisson</term>
<term>Anisotropie</term>
<term>Indium Lithium Sulfure Mixte</term>
<term>Indium Lithium Séléniure Mixte</term>
<term>Température Debye</term>
<term>Chalcogénure</term>
<term>Gallium Lithium Sulfure Mixte</term>
<term>Gallium Lithium Séléniure Mixte</term>
</keywords>
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<front><div type="abstract" xml:lang="en">In this paper we report theoretical ab initio study of the elastic and piezoelectric properties of LiMX<sub>2</sub>
 (M <sub>=</sub>
 Ga,ln; X = S, Se) by means of density functional theory (DFT). Other relevant quantities such as shear modulus, Young's modulus, sound velocity, Poisson's ratio, anisotropy factors, and Debye temperature have been calculated. The calculated Debye temperatures for LilnS<sub>2</sub>
 and LilnSe<sub>2</sub>
 are very close to experimental counterparts. Moreover, we present for the first time the investigation of the piezoelectric properties of LiGaS<sub>2</sub>
, LiGaSe<sub>2</sub>
 and LilnSe<sub>2</sub>
 using the density-functional perturbation theory (DFPT). The calculated piezoelectric tensors for LilnS<sub>2</sub>
 are in good agreement with the experimental data. These compounds that have reached crystal growth maturity show good piezoelectric property. For example, the calculated d<sub>15</sub>
 and d<sub>33</sub>
 piezoelectric coefficients of LiGaSe<sub>2</sub>
 are 5.02pN/C and 3.17pN/C respectively.</div>
</front>
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<fA05><s2>68</s2>
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<fA08 i1="01" i2="1" l="ENG"><s1>Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX<sub>2</sub>
 (M = Ga,In; X = S,Se)</s1>
</fA08>
<fA11 i1="01" i2="1"><s1>LAGOUN (Brahim)</s1>
</fA11>
<fA11 i1="02" i2="1"><s1>BENTRIA (Tayeb)</s1>
</fA11>
<fA11 i1="03" i2="1"><s1>BENTRIA (Bachir)</s1>
</fA11>
<fA14 i1="01"><s1>Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G</s1>
<s2>Laghouat 03000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</fA14>
<fA14 i1="02"><s1>School of Physics, Faculty of Science, Université A.B. Belkaid-Tlemcen, BP 119</s1>
<s2>Tlemcen 13000</s2>
<s3>DZA</s3>
<sZ>1 aut.</sZ>
</fA14>
<fA20><s1>379-383</s1>
</fA20>
<fA21><s1>2013</s1>
</fA21>
<fA23 i1="01"><s0>ENG</s0>
</fA23>
<fA43 i1="01"><s1>INIST</s1>
<s2>26032</s2>
<s5>354000503703460540</s5>
</fA43>
<fA44><s0>0000</s0>
<s1>© 2013 INIST-CNRS. All rights reserved.</s1>
</fA44>
<fA45><s0>40 ref.</s0>
</fA45>
<fA47 i1="01" i2="1"><s0>13-0116144</s0>
</fA47>
<fA60><s1>P</s1>
</fA60>
<fA61><s0>A</s0>
</fA61>
<fA64 i1="01" i2="1"><s0>Computational materials science</s0>
</fA64>
<fA66 i1="01"><s0>NLD</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>In this paper we report theoretical ab initio study of the elastic and piezoelectric properties of LiMX<sub>2</sub>
 (M <sub>=</sub>
 Ga,ln; X = S, Se) by means of density functional theory (DFT). Other relevant quantities such as shear modulus, Young's modulus, sound velocity, Poisson's ratio, anisotropy factors, and Debye temperature have been calculated. The calculated Debye temperatures for LilnS<sub>2</sub>
 and LilnSe<sub>2</sub>
 are very close to experimental counterparts. Moreover, we present for the first time the investigation of the piezoelectric properties of LiGaS<sub>2</sub>
, LiGaSe<sub>2</sub>
 and LilnSe<sub>2</sub>
 using the density-functional perturbation theory (DFPT). The calculated piezoelectric tensors for LilnS<sub>2</sub>
 are in good agreement with the experimental data. These compounds that have reached crystal growth maturity show good piezoelectric property. For example, the calculated d<sub>15</sub>
 and d<sub>33</sub>
 piezoelectric coefficients of LiGaSe<sub>2</sub>
 are 5.02pN/C and 3.17pN/C respectively.</s0>
</fC01>
<fC02 i1="01" i2="3"><s0>001B60B20D</s0>
</fC02>
<fC02 i1="02" i2="3"><s0>001B70G65</s0>
</fC02>
<fC03 i1="01" i2="3" l="FRE"><s0>Calcul ab initio</s0>
<s5>02</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG"><s0>Ab initio calculations</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE"><s0>Piézoélectricité</s0>
<s5>04</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG"><s0>Piezoelectricity</s0>
<s5>04</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0>
<s5>05</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>Density functional method</s0>
<s5>05</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Module cisaillement</s0>
<s5>06</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Shear modulus</s0>
<s5>06</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE"><s0>Module Young</s0>
<s5>07</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG"><s0>Young modulus</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="3" l="FRE"><s0>Célérité son</s0>
<s5>08</s5>
</fC03>
<fC03 i1="06" i2="3" l="ENG"><s0>Sound velocity</s0>
<s5>08</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Coefficient Poisson</s0>
<s5>09</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>Poisson ratio</s0>
<s5>09</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>Anisotropie</s0>
<s5>10</s5>
</fC03>
<fC03 i1="08" i2="3" l="ENG"><s0>Anisotropy</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Indium Lithium Sulfure Mixte</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>11</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Indium Lithium Sulfides Mixed</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>11</s5>
</fC03>
<fC03 i1="09" i2="X" l="SPA"><s0>Mixto</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>11</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE"><s0>Indium Lithium Séléniure Mixte</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>12</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Indium Lithium Selenides Mixed</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>12</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Mixto</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Température Debye</s0>
<s5>13</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Debye temperature</s0>
<s5>13</s5>
</fC03>
<fC03 i1="12" i2="3" l="FRE"><s0>Chalcogénure</s0>
<s2>NA</s2>
<s5>15</s5>
</fC03>
<fC03 i1="12" i2="3" l="ENG"><s0>Chalcogenides</s0>
<s2>NA</s2>
<s5>15</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE"><s0>Gallium Lithium Sulfure Mixte</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>17</s5>
</fC03>
<fC03 i1="13" i2="X" l="ENG"><s0>Gallium Lithium Sulfides Mixed</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>17</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA"><s0>Mixto</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>17</s5>
</fC03>
<fC03 i1="14" i2="X" l="FRE"><s0>Gallium Lithium Séléniure Mixte</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>18</s5>
</fC03>
<fC03 i1="14" i2="X" l="ENG"><s0>Gallium Lithium Selenides Mixed</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>18</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA"><s0>Mixto</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>18</s5>
</fC03>
<fN21><s1>091</s1>
</fN21>
</pA>
</standard>
</inist>
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Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)

Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri