CobaltMaghrebV1, PascalFrancis, Corpus, bibRecord, 000010

Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound

Identifieur interne : 000010 ( PascalFrancis/Corpus ); précédent : 000009; suivant : 000011

Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound

Auteurs : A. H. Reshak ; Y. Al-Douri ; R. Khenata ; Wilayat Khan ; SALEEM AYAZ KHAN ; Sikander Azam

Source :

Journal of magnetism and magnetic materials [ 0304-8853 ] ; 2014.

RBID : Pascal:14-0154311

Descripteurs français

Pascal (Inist)
- Densité état électron, Fonction diélectrique, Surface Fermi, Structure bande, Liaison chimique, Méthode fonctionnelle densité, Calcul APW, Position atomique, Baryum Lanthane Cobalt Oxyde Mixte, Approximation densité locale, Approximation gradient généralisé.

English descriptors

KwdEn :
- APW calculations, Atomic position, Band structure, Barium Lanthanum Cobalt Oxides Mixed, Chemical bonds, Density functional method, Dielectric function, Electronic density of states, Fermi surface, Generalized gradient approximation, Local density approximation.

Abstract

We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo₂O_5.5 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 LaBaCo₂O_5.5 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.

Notice en format standard (ISO 2709)

Pour connaître la documentation sur le format Inist Standard.

A01	`01`	`1`		`@0 0304-8853`
A02	`01`			`@0 JMMMDC`
A03		`1`		`@0 J. magn. magn. mater.`
A05				`@2 363`
A08	`01`	`1`	`ENG`	`@1 Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo₂O_5.5 compound`
A11	`01`	`1`		`@1 RESHAK (A. H.)`
A11	`02`	`1`		`@1 AL-DOURI (Y.)`
A11	`03`	`1`		`@1 KHENATA (R.)`
A11	`04`	`1`		`@1 KHAN (Wilayat)`
A11	`05`	`1`		`@1 SALEEM AYAZ KHAN`
A11	`06`	`1`		`@1 AZAM (Sikander)`
A14	`01`			`@1 New Technologies - Research Center, University of West Bohemia, Univerzitni 8 @2 Pilsen 306 14 @3 CZE @Z 1 aut. @Z 4 aut. @Z 5 aut. @Z 6 aut.`
A14	`02`			`@1 Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis @2 01007 Kangar, Perlis @3 MYS @Z 1 aut.`
A14	`03`			`@1 Institute of Nano Electronic Engineering, University Malaysia Perlis @2 01000 Kangar, Perlis @3 MYS @Z 2 aut.`
A14	`04`			`@1 Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara @2 Mascara 29000 @3 DZA @Z 3 aut.`
A20				`@1 133-139`
A21				`@1 2014`
A23	`01`			`@0 ENG`
A43	`01`			`@1 INIST @2 17230 @5 354000508241280220`
A44				`@0 0000 @1 © 2014 INIST-CNRS. All rights reserved.`
A45				`@0 46 ref.`
A47	`01`	`1`		`@0 14-0154311`
A60				`@1 P`
A61				`@0 A`
A64	`01`	`1`		`@0 Journal of magnetism and magnetic materials`
A66	`01`			`@0 NLD`
C01	`01`		`ENG`	@0 We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo₂O_5.5 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 LaBaCo₂O_5.5 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.
C02	`01`	`3`		`@0 001B70H20B`
C02	`02`	`3`		`@0 001B70A18`
C03	`01`	`3`	`FRE`	`@0 Densité état électron @5 02`
C03	`01`	`3`	`ENG`	`@0 Electronic density of states @5 02`
C03	`02`	`3`	`FRE`	`@0 Fonction diélectrique @5 03`
C03	`02`	`3`	`ENG`	`@0 Dielectric function @5 03`
C03	`03`	`3`	`FRE`	`@0 Surface Fermi @5 04`
C03	`03`	`3`	`ENG`	`@0 Fermi surface @5 04`
C03	`04`	`3`	`FRE`	`@0 Structure bande @5 06`
C03	`04`	`3`	`ENG`	`@0 Band structure @5 06`
C03	`05`	`3`	`FRE`	`@0 Liaison chimique @5 07`
C03	`05`	`3`	`ENG`	`@0 Chemical bonds @5 07`
C03	`06`	`3`	`FRE`	`@0 Méthode fonctionnelle densité @5 08`
C03	`06`	`3`	`ENG`	`@0 Density functional method @5 08`
C03	`07`	`3`	`FRE`	`@0 Calcul APW @5 09`
C03	`07`	`3`	`ENG`	`@0 APW calculations @5 09`
C03	`08`	`X`	`FRE`	`@0 Position atomique @5 10`
C03	`08`	`X`	`ENG`	`@0 Atomic position @5 10`
C03	`08`	`X`	`SPA`	`@0 Posición atómica @5 10`
C03	`09`	`X`	`FRE`	`@0 Baryum Lanthane Cobalt Oxyde Mixte @2 NC @2 NA @5 11`
C03	`09`	`X`	`ENG`	`@0 Barium Lanthanum Cobalt Oxides Mixed @2 NC @2 NA @5 11`
C03	`09`	`X`	`SPA`	`@0 Mixto @2 NC @2 NA @5 11`
C03	`10`	`X`	`FRE`	`@0 Approximation densité locale @5 12`
C03	`10`	`X`	`ENG`	`@0 Local density approximation @5 12`
C03	`10`	`X`	`SPA`	`@0 Aproximación densidad local @5 12`
C03	`11`	`3`	`FRE`	`@0 Approximation gradient généralisé @5 13`
C03	`11`	`3`	`ENG`	`@0 Generalized gradient approximation @5 13`
N21				`@1 195`

Format Inist (serveur)

NO :	PASCAL 14-0154311 INIST
ET :	Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo₂O_5.5 compound
AU :	RESHAK (A. H.); AL-DOURI (Y.); KHENATA (R.); KHAN (Wilayat); SALEEM AYAZ KHAN; AZAM (Sikander)
AF :	New Technologies - Research Center, University of West Bohemia, Univerzitni 8/Pilsen 306 14/Tchèque, République (1 aut., 4 aut., 5 aut., 6 aut.); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis/01007 Kangar, Perlis/Malaisie (1 aut.); Institute of Nano Electronic Engineering, University Malaysia Perlis/01000 Kangar, Perlis/Malaisie (2 aut.); Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara/Mascara 29000/Algérie (3 aut.)
DT :	Publication en série; Niveau analytique
SO :	Journal of magnetism and magnetic materials; ISSN 0304-8853; Coden JMMMDC; Pays-Bas; Da. 2014; Vol. 363; Pp. 133-139; Bibl. 46 ref.
LA :	Anglais
EA :	We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo₂O_5.5 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 LaBaCo₂O_5.5 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.
CC :	001B70H20B; 001B70A18
FD :	Densité état électron; Fonction diélectrique; Surface Fermi; Structure bande; Liaison chimique; Méthode fonctionnelle densité; Calcul APW; Position atomique; Baryum Lanthane Cobalt Oxyde Mixte; Approximation densité locale; Approximation gradient généralisé
ED :	Electronic density of states; Dielectric function; Fermi surface; Band structure; Chemical bonds; Density functional method; APW calculations; Atomic position; Barium Lanthanum Cobalt Oxides Mixed; Local density approximation; Generalized gradient approximation
SD :	Posición atómica; Mixto; Aproximación densidad local
LO :	INIST-17230.354000508241280220
ID :	14-0154311

Links to Exploration step

Pascal:14-0154311

Le document en format XML

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<term>Chemical bonds</term>
<term>Density functional method</term>
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<term>Calcul APW</term>
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<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>
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<fA08 i1="01" i2="1" l="ENG"><s1>Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo<sub>2</sub>
O<sub>5.5</sub>
 compound</s1>
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<fA11 i1="01" i2="1"><s1>RESHAK (A. H.)</s1>
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<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>
</fA14>
<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>
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<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>
</fA14>
<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>
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<fA60><s1>P</s1>
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<fA64 i1="01" i2="1"><s0>Journal of magnetism and magnetic materials</s0>
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<fA66 i1="01"><s0>NLD</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>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.</s0>
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<fC03 i1="01" i2="3" l="FRE"><s0>Densité état électron</s0>
<s5>02</s5>
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<fC03 i1="01" i2="3" l="ENG"><s0>Electronic density of states</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE"><s0>Fonction diélectrique</s0>
<s5>03</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG"><s0>Dielectric function</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Surface Fermi</s0>
<s5>04</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>Fermi surface</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Structure bande</s0>
<s5>06</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Band structure</s0>
<s5>06</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE"><s0>Liaison chimique</s0>
<s5>07</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG"><s0>Chemical bonds</s0>
<s5>07</s5>
</fC03>
<fC03 i1="06" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0>
<s5>08</s5>
</fC03>
<fC03 i1="06" i2="3" l="ENG"><s0>Density functional method</s0>
<s5>08</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Calcul APW</s0>
<s5>09</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>APW calculations</s0>
<s5>09</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Position atomique</s0>
<s5>10</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Atomic position</s0>
<s5>10</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Posición atómica</s0>
<s5>10</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Baryum Lanthane Cobalt Oxyde Mixte</s0>
<s2>NC</s2>
<s2>NA</s2>
<s5>11</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Barium Lanthanum Cobalt Oxides 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>Approximation densité locale</s0>
<s5>12</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Local density approximation</s0>
<s5>12</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Aproximación densidad local</s0>
<s5>12</s5>
</fC03>
<fC03 i1="11" i2="3" l="FRE"><s0>Approximation gradient généralisé</s0>
<s5>13</s5>
</fC03>
<fC03 i1="11" i2="3" l="ENG"><s0>Generalized gradient approximation</s0>
<s5>13</s5>
</fC03>
<fN21><s1>195</s1>
</fN21>
</pA>
</standard>
<server><NO>PASCAL 14-0154311 INIST</NO>
<ET>Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo<sub>2</sub>
O<sub>5.5</sub>
 compound</ET>
<AU>RESHAK (A. H.); AL-DOURI (Y.); KHENATA (R.); KHAN (Wilayat); SALEEM AYAZ KHAN; AZAM (Sikander)</AU>
<AF>New Technologies - Research Center, University of West Bohemia, Univerzitni 8/Pilsen 306 14/Tchèque, République (1 aut., 4 aut., 5 aut., 6 aut.); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis/01007 Kangar, Perlis/Malaisie (1 aut.); Institute of Nano Electronic Engineering, University Malaysia Perlis/01000 Kangar, Perlis/Malaisie (2 aut.); Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara/Mascara 29000/Algérie (3 aut.)</AF>
<DT>Publication en série; Niveau analytique</DT>
<SO>Journal of magnetism and magnetic materials; ISSN 0304-8853; Coden JMMMDC; Pays-Bas; Da. 2014; Vol. 363; Pp. 133-139; Bibl. 46 ref.</SO>
<LA>Anglais</LA>
<EA>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.</EA>
<CC>001B70H20B; 001B70A18</CC>
<FD>Densité état électron; Fonction diélectrique; Surface Fermi; Structure bande; Liaison chimique; Méthode fonctionnelle densité; Calcul APW; Position atomique; Baryum Lanthane Cobalt Oxyde Mixte; Approximation densité locale; Approximation gradient généralisé</FD>
<ED>Electronic density of states; Dielectric function; Fermi surface; Band structure; Chemical bonds; Density functional method; APW calculations; Atomic position; Barium Lanthanum Cobalt Oxides Mixed; Local density approximation; Generalized gradient approximation</ED>
<SD>Posición atómica; Mixto; Aproximación densidad local</SD>
<LO>INIST-17230.354000508241280220</LO>
<ID>14-0154311</ID>
</server>
</inist>
</record>

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Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound

Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound

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