Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound
Identifieur interne : 000197 ( Main/Exploration ); précédent : 000196; suivant : 000198Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound
Auteurs : A. H. Reshak [République tchèque, Malaisie] ; Y. Al-Douri [Malaisie] ; R. Khenata [Algérie] ; Wilayat Khan [République tchèque] ; SALEEM AYAZ KHAN [République tchèque] ; Sikander Azam [République tchèque]Source :
- Journal of magnetism and magnetic materials [ 0304-8853 ] ; 2014.
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Abstract
We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo2O5.5 compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo2O5.5 compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of the investigated compound.
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Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>New Technologies - Research Center, University of West Bohemia, Univerzitni 8</s1><s2>Pilsen 306 14</s2><s3>CZE</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Pilsen 306 14</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis</s1><s2>01007 Kangar, Perlis</s2><s3>MYS</s3><sZ>1 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01007 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Al Douri, Y" sort="Al Douri, Y" uniqKey="Al Douri Y" first="Y." last="Al-Douri">Y. 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H." last="Reshak">A. H. Reshak</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>New Technologies - Research Center, University of West Bohemia, Univerzitni 8</s1><s2>Pilsen 306 14</s2><s3>CZE</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Pilsen 306 14</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis</s1><s2>01007 Kangar, Perlis</s2><s3>MYS</s3><sZ>1 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01007 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Al Douri, Y" sort="Al Douri, Y" uniqKey="Al Douri Y" first="Y." last="Al-Douri">Y. Al-Douri</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Institute of Nano Electronic Engineering, University Malaysia Perlis</s1><s2>01000 Kangar, Perlis</s2><s3>MYS</s3><sZ>2 aut.</sZ></inist:fA14><country>Malaisie</country><wicri:noRegion>01000 Kangar, Perlis</wicri:noRegion></affiliation></author><author><name sortKey="Khenata, R" sort="Khenata, R" uniqKey="Khenata R" first="R." last="Khenata">R. Khenata</name><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara</s1><s2>Mascara 29000</s2><s3>DZA</s3><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mascara 29000</wicri:noRegion></affiliation></author><author><name sortKey="Khan, Wilayat" sort="Khan, Wilayat" uniqKey="Khan W" first="Wilayat" last="Khan">Wilayat Khan</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>New Technologies - Research Center, University of West Bohemia, Univerzitni 8</s1><s2>Pilsen 306 14</s2><s3>CZE</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Pilsen 306 14</wicri:noRegion></affiliation></author><author><name sortKey="Saleem Ayaz Khan" sort="Saleem Ayaz Khan" uniqKey="Saleem Ayaz Khan" last="Saleem Ayaz Khan">SALEEM AYAZ KHAN</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>New Technologies - Research Center, University of West Bohemia, Univerzitni 8</s1><s2>Pilsen 306 14</s2><s3>CZE</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Pilsen 306 14</wicri:noRegion></affiliation></author><author><name sortKey="Azam, Sikander" sort="Azam, Sikander" uniqKey="Azam S" first="Sikander" last="Azam">Sikander Azam</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>New Technologies - Research Center, University of West Bohemia, Univerzitni 8</s1><s2>Pilsen 306 14</s2><s3>CZE</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>République tchèque</country><wicri:noRegion>Pilsen 306 14</wicri:noRegion></affiliation></author></analytic><series><title level="j" type="main">Journal of magnetism and magnetic materials</title><title level="j" type="abbreviated">J. magn. magn. mater.</title><idno type="ISSN">0304-8853</idno><imprint><date when="2014">2014</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of magnetism and magnetic materials</title><title level="j" type="abbreviated">J. magn. magn. mater.</title><idno type="ISSN">0304-8853</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Atomic position</term><term>Band structure</term><term>Barium Lanthanum Cobalt Oxides Mixed</term><term>Chemical bonds</term><term>Density functional method</term><term>Dielectric function</term><term>Electronic density of states</term><term>Fermi surface</term><term>Generalized gradient approximation</term><term>Local density approximation</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Densité état électron</term><term>Fonction diélectrique</term><term>Surface Fermi</term><term>Structure bande</term><term>Liaison chimique</term><term>Méthode fonctionnelle densité</term><term>Calcul APW</term><term>Position atomique</term><term>Baryum Lanthane Cobalt Oxyde Mixte</term><term>Approximation densité locale</term><term>Approximation gradient généralisé</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo<sub>2</sub>O<sub>5.5</sub> compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo<sub>2</sub>O<sub>5.5</sub> compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of the investigated compound.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>Malaisie</li><li>République tchèque</li></country></list><tree><country name="République tchèque"><noRegion><name sortKey="Reshak, A H" sort="Reshak, A H" uniqKey="Reshak A" first="A. H." last="Reshak">A. H. Reshak</name></noRegion><name sortKey="Azam, Sikander" sort="Azam, Sikander" uniqKey="Azam S" first="Sikander" last="Azam">Sikander Azam</name><name sortKey="Khan, Wilayat" sort="Khan, Wilayat" uniqKey="Khan W" first="Wilayat" last="Khan">Wilayat Khan</name><name sortKey="Saleem Ayaz Khan" sort="Saleem Ayaz Khan" uniqKey="Saleem Ayaz Khan" last="Saleem Ayaz Khan">SALEEM AYAZ KHAN</name></country><country name="Malaisie"><noRegion><name sortKey="Reshak, A H" sort="Reshak, A H" uniqKey="Reshak A" first="A. H." last="Reshak">A. H. Reshak</name></noRegion><name sortKey="Al Douri, Y" sort="Al Douri, Y" uniqKey="Al Douri Y" first="Y." last="Al-Douri">Y. Al-Douri</name></country><country name="Algérie"><noRegion><name sortKey="Khenata, R" sort="Khenata, R" uniqKey="Khenata R" first="R." last="Khenata">R. Khenata</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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