Band structure, density of states, and optical susceptibilities of a novel lithium indium orthoborate Li3InB2O6.
Identifieur interne : 002021 ( Main/Exploration ); précédent : 002020; suivant : 002022Band structure, density of states, and optical susceptibilities of a novel lithium indium orthoborate Li3InB2O6.
Auteurs : RBID : pubmed:19642661English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Boric Acids, Indium, Lithium.
- Crystallography, X-Ray, Models, Molecular, Molecular Structure, Optics and Photonics.
Abstract
By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci. 2001, 3, 461-468), from X- ray diffraction data, we present a first-principle study of the electronic structure and the linear optical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B- p, and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the upper valence band and lower conduction band has a significant effect on the energy band gap dispersion. The uniaxial anisotropy [deltaepsilon=(epsilon0zz-epsilon0xx)/epsilon0tot] is about -0.041.
DOI: 10.1021/jp904043f
PubMed: 19642661
Links toward previous steps (curation, corpus...)
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Band structure, density of states, and optical susceptibilities of a novel lithium indium orthoborate Li3InB2O6.</title><author><name sortKey="Reshak, Ali Hussain" uniqKey="Reshak A">Ali Hussain Reshak</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Physical Biology-South Bohemia University, Nove Hrady 37333, Czech Republic. maalidph@yahoo.co.uk</nlm:affiliation><country xml:lang="fr">République tchèque</country><wicri:regionArea>Institute of Physical Biology-South Bohemia University, Nove Hrady 37333</wicri:regionArea></affiliation></author><author><name sortKey="Auluck, S" uniqKey="Auluck S">S Auluck</name></author><author><name sortKey="Kityk, I V" uniqKey="Kityk I">I V Kityk</name></author></titleStmt><publicationStmt><date when="2009">2009</date><idno type="doi">10.1021/jp904043f</idno><idno type="RBID">pubmed:19642661</idno><idno type="pmid">19642661</idno><idno type="wicri:Area/Main/Corpus">001D58</idno><idno type="wicri:Area/Main/Curation">001D58</idno><idno type="wicri:Area/Main/Exploration">002021</idno></publicationStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Boric Acids (chemistry)</term><term>Crystallography, X-Ray</term><term>Indium (chemistry)</term><term>Lithium (chemistry)</term><term>Models, Molecular</term><term>Molecular Structure</term><term>Optics and Photonics</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Boric Acids</term><term>Indium</term><term>Lithium</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Crystallography, X-Ray</term><term>Models, Molecular</term><term>Molecular Structure</term><term>Optics and Photonics</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci. 2001, 3, 461-468), from X- ray diffraction data, we present a first-principle study of the electronic structure and the linear optical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B- p, and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the upper valence band and lower conduction band has a significant effect on the energy band gap dispersion. The uniaxial anisotropy [deltaepsilon=(epsilon0zz-epsilon0xx)/epsilon0tot] is about -0.041.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">19642661</PMID><DateCreated><Year>2009</Year><Month>10</Month><Day>22</Day></DateCreated><DateCompleted><Year>2010</Year><Month>02</Month><Day>22</Day></DateCompleted><DateRevised><Year>2013</Year><Month>11</Month><Day>21</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Print">1520-6106</ISSN><JournalIssue CitedMedium="Print"><Volume>113</Volume><Issue>34</Issue><PubDate><Year>2009</Year><Month>Aug</Month><Day>27</Day></PubDate></JournalIssue><Title>The journal of physical chemistry. B</Title><ISOAbbreviation>J Phys Chem B</ISOAbbreviation></Journal><ArticleTitle>Band structure, density of states, and optical susceptibilities of a novel lithium indium orthoborate Li3InB2O6.</ArticleTitle><Pagination><MedlinePgn>11583-8</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/jp904043f</ELocationID><Abstract><AbstractText>By use of the structural parameters of the single crystal lithium indium orthoborate obtained by Penin et al. (Solid State Sci. 2001, 3, 461-468), from X- ray diffraction data, we present a first-principle study of the electronic structure and the linear optical properties for the novel lithium indium orthoborate Li3InB2O6. A full-potential linear augmented plane wave method within density functional theory with the Engel-Vosko exchange correlation was used. This compound has a wide direct energy band gap of about 3.8 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. Our calculations of the partial density of states shows that the upper valence band originates predominantly from the O-p, B- p, and In-p states, and the lower conduction band is dominated by the O-s/p, In-p, and B-p states. Thus the O-p states in the upper valence band and lower conduction band has a significant effect on the energy band gap dispersion. The uniaxial anisotropy [deltaepsilon=(epsilon0zz-epsilon0xx)/epsilon0tot] is about -0.041.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Reshak</LastName><ForeName>Ali Hussain</ForeName><Initials>AH</Initials><Affiliation>Institute of Physical Biology-South Bohemia University, Nove Hrady 37333, Czech Republic. maalidph@yahoo.co.uk</Affiliation></Author><Author ValidYN="Y"><LastName>Auluck</LastName><ForeName>S</ForeName><Initials>S</Initials></Author><Author ValidYN="Y"><LastName>Kityk</LastName><ForeName>I V</ForeName><Initials>IV</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType>Journal Article</PublicationType><PublicationType>Research Support, Non-U.S. Gov't</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Phys Chem B</MedlineTA><NlmUniqueID>101157530</NlmUniqueID><ISSNLinking>1520-5207</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance>Boric Acids</NameOfSubstance></Chemical><Chemical><RegistryNumber>045A6V3VFX</RegistryNumber><NameOfSubstance>Indium</NameOfSubstance></Chemical><Chemical><RegistryNumber>9FN79X2M3F</RegistryNumber><NameOfSubstance>Lithium</NameOfSubstance></Chemical><Chemical><RegistryNumber>R57ZHV85D4</RegistryNumber><NameOfSubstance>boric acid</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N">Boric Acids</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Crystallography, X-Ray</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Indium</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Lithium</DescriptorName><QualifierName MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N">Molecular Structure</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="Y">Optics and Photonics</DescriptorName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2009</Year><Month>8</Month><Day>1</Day><Hour>9</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2009</Year><Month>8</Month><Day>1</Day><Hour>9</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2010</Year><Month>2</Month><Day>23</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1021/jp904043f</ArticleId><ArticleId IdType="pubmed">19642661</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=IndiumV2/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 002021 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 002021 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= *** parameter Area/wikiCode missing ***
|area= IndiumV2
|flux= Main
|étape= Exploration
|type= RBID
|clé= pubmed:19642661
|texte= Band structure, density of states, and optical susceptibilities of a novel lithium indium orthoborate Li3InB2O6.
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Exploration/RBID.i -Sk "pubmed:19642661" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd \
| NlmPubMed2Wicri -a IndiumV2
| This area was generated with Dilib version V0.5.76. |  |