B-cation effect on the electronic and magnetic properties of CeBO3 (B=Ga, In) compounds from first principles study
Identifieur interne : 002009 ( Main/Repository ); précédent : 002008; suivant : 002010B-cation effect on the electronic and magnetic properties of CeBO3 (B=Ga, In) compounds from first principles study
Auteurs : RBID : Pascal:12-0185579Descripteurs français
- Pascal (Inist)
- Structure bande, Calcul APW, Méthode fonctionnelle densité, Calcul ab initio, Haute pression, Stabilité phase, Ferromagnétisme, Structure magnétique, Bande interdite, Cérium Gallium Oxyde Mixte, Cérium Indium Oxyde Mixte, Réseau orthorhombique, Semiconducteur bande interdite large, Perovskites, Réseau hexagonal.
English descriptors
- KwdEn :
- APW calculations, Ab initio calculations, Band structure, Cerium Gallium Oxides Mixed, Cerium Indium Oxides Mixed, Density functional method, Energy gap, Ferromagnetism, Hexagonal lattices, High pressure, Magnetic structure, Orthorhombic lattices, Perovskites, Phase stability, Wide band gap semiconductors.
Abstract
The ab initio APW+lo method is used to study the cation effect on the electronic structure of CeBO3 (B=Ga, In) compounds. High-pressure structural behavior, magnetic phase stabilities and electronic properties of both materials have been investigated. The observed most stable phases are the orthorhombic (Pnma) and hexagonal (P63cm) for CeGaO3 and CeInO3, respectively. It is shown that the ferromagnetic (FM) state in CeGaO3 is energetically more favorable than the anti-ferromagnetic (AFM) one, unlike CeInO3 where the AFM-III configuration is the lowest in energy. LSDA+U calculation shows that the valence band maximum is located at T point and the conduction band minimum is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.6 eV in the ferromagnetic ordering CeGaO3 which is typical of semiconductor with large gap. CeInO3 compound keeps the metallic character using DFT+U calculation.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">B-cation effect on the electronic and magnetic properties of CeBO<sub>3</sub> (B=Ga, In) compounds from first principles study</title><author><name sortKey="Hasni, W" uniqKey="Hasni W">W. Hasni</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Boukortt, A" uniqKey="Boukortt A">A. Boukortt</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>2 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Bekkouche, B" uniqKey="Bekkouche B">B. Bekkouche</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Signals and Systems Laboratory, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>3 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Mostaganem 27000</wicri:noRegion></affiliation></author><author><name sortKey="Kacimi, S" uniqKey="Kacimi S">S. Kacimi</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Djermouni, M" uniqKey="Djermouni M">M. Djermouni</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author><author><name sortKey="Zaoui, A" uniqKey="Zaoui A">A. Zaoui</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Algérie</country><wicri:noRegion>Sidi Bel-Abbès 22000</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">12-0185579</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0185579 INIST</idno><idno type="RBID">Pascal:12-0185579</idno><idno type="wicri:Area/Main/Corpus">001E98</idno><idno type="wicri:Area/Main/Repository">002009</idno></publicationStmt><seriesStmt><idno type="ISSN">0921-4526</idno><title level="j" type="abbreviated">Physica, B Condens. matter</title><title level="j" type="main">Physica. B, Condensed matter</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Ab initio calculations</term><term>Band structure</term><term>Cerium Gallium Oxides Mixed</term><term>Cerium Indium Oxides Mixed</term><term>Density functional method</term><term>Energy gap</term><term>Ferromagnetism</term><term>Hexagonal lattices</term><term>High pressure</term><term>Magnetic structure</term><term>Orthorhombic lattices</term><term>Perovskites</term><term>Phase stability</term><term>Wide band gap semiconductors</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure bande</term><term>Calcul APW</term><term>Méthode fonctionnelle densité</term><term>Calcul ab initio</term><term>Haute pression</term><term>Stabilité phase</term><term>Ferromagnétisme</term><term>Structure magnétique</term><term>Bande interdite</term><term>Cérium Gallium Oxyde Mixte</term><term>Cérium Indium Oxyde Mixte</term><term>Réseau orthorhombique</term><term>Semiconducteur bande interdite large</term><term>Perovskites</term><term>Réseau hexagonal</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The ab initio APW+lo method is used to study the cation effect on the electronic structure of CeBO<sub>3</sub> (B=Ga, In) compounds. High-pressure structural behavior, magnetic phase stabilities and electronic properties of both materials have been investigated. The observed most stable phases are the orthorhombic (Pnma) and hexagonal (P6<sub>3</sub>cm) for CeGaO<sub>3</sub> and CeInO<sub>3</sub>, respectively. It is shown that the ferromagnetic (FM) state in CeGaO<sub>3</sub> is energetically more favorable than the anti-ferromagnetic (AFM) one, unlike CeInO<sub>3</sub> where the AFM-III configuration is the lowest in energy. LSDA+U calculation shows that the valence band maximum is located at T point and the conduction band minimum is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.6 eV in the ferromagnetic ordering CeGaO<sub>3</sub> which is typical of semiconductor with large gap. CeInO<sub>3</sub> compound keeps the metallic character using DFT+U calculation.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0921-4526</s0></fA01><fA03 i2="1"><s0>Physica, B Condens. matter</s0></fA03><fA05><s2>407</s2></fA05><fA06><s2>5</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>B-cation effect on the electronic and magnetic properties of CeBO<sub>3</sub> (B=Ga, In) compounds from first principles study</s1></fA08><fA11 i1="01" i2="1"><s1>HASNI (W.)</s1></fA11><fA11 i1="02" i2="1"><s1>BOUKORTT (A.)</s1></fA11><fA11 i1="03" i2="1"><s1>BEKKOUCHE (B.)</s1></fA11><fA11 i1="04" i2="1"><s1>KACIMI (S.)</s1></fA11><fA11 i1="05" i2="1"><s1>DJERMOUNI (M.)</s1></fA11><fA11 i1="06" i2="1"><s1>ZAOUI (A.)</s1></fA11><fA14 i1="01"><s1>Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabès University of Sidi Bel-Abbès</s1><s2>Sidi Bel-Abbès 22000</s2><s3>DZA</s3><sZ>1 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></fA14><fA14 i1="02"><s1>Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>Signals and Systems Laboratory, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University of Mostaganem</s1><s2>Mostaganem 27000</s2><s3>DZA</s3><sZ>3 aut.</sZ></fA14><fA20><s1>901-906</s1></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>145B</s2><s5>354000509787670170</s5></fA43><fA44><s0>0000</s0><s1>© 2012 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>29 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>12-0185579</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physica. B, Condensed matter</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>The ab initio APW+lo method is used to study the cation effect on the electronic structure of CeBO<sub>3</sub> (B=Ga, In) compounds. High-pressure structural behavior, magnetic phase stabilities and electronic properties of both materials have been investigated. The observed most stable phases are the orthorhombic (Pnma) and hexagonal (P6<sub>3</sub>cm) for CeGaO<sub>3</sub> and CeInO<sub>3</sub>, respectively. It is shown that the ferromagnetic (FM) state in CeGaO<sub>3</sub> is energetically more favorable than the anti-ferromagnetic (AFM) one, unlike CeInO<sub>3</sub> where the AFM-III configuration is the lowest in energy. LSDA+U calculation shows that the valence band maximum is located at T point and the conduction band minimum is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.6 eV in the ferromagnetic ordering CeGaO<sub>3</sub> which is typical of semiconductor with large gap. CeInO<sub>3</sub> compound keeps the metallic character using DFT+U calculation.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A20N</s0></fC02><fC02 i1="02" i2="3"><s0>001B70E25</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Structure bande</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Band structure</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Calcul APW</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>APW calculations</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Density functional method</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Haute pression</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>High pressure</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Stabilité phase</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Phase stability</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Ferromagnétisme</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Ferromagnetism</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Structure magnétique</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Magnetic structure</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Bande interdite</s0><s5>11</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Energy gap</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Cérium Gallium Oxyde Mixte</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Cerium Gallium Oxides 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="X" l="FRE"><s0>Cérium Indium Oxyde Mixte</s0><s2>NC</s2><s2>NA</s2><s5>13</s5></fC03><fC03 i1="11" i2="X" l="ENG"><s0>Cerium Indium Oxides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>13</s5></fC03><fC03 i1="11" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>13</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Réseau orthorhombique</s0><s5>15</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Orthorhombic lattices</s0><s5>15</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Semiconducteur bande interdite large</s0><s5>17</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Wide band gap semiconductors</s0><s5>17</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Perovskites</s0><s5>18</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Perovskites</s0><s5>18</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Réseau hexagonal</s0><s5>19</s5></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Hexagonal lattices</s0><s5>19</s5></fC03><fN21><s1>142</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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