An Ab Initio Study of Electronic Structure of Lithium Metaborate View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2018-12

AUTHORS

Yu. M. Basalaev, E. S. Boldyreva, E. B. Duginova

ABSTRACT

The electronic structure of lithium metaborate in monoclinic and tetragonal phases is studied using the density functional theory (DFT) method. The band spectra, total and partial densities of states are calculated for both modifications. Deformation electron density maps in LiBO2 crystals are obtained. Participation of oxygen atoms in chemical bonding due to trigonal BO3 and tetragonal BO4 groups in monoclinic and tetragonal phases, respectively, is studied. More... »

PAGES

1501-1506

References to SciGraph publications

  • 2007-11. Chemical bonding in isostructural Li-containing ternary chalcogenides in JOURNAL OF STRUCTURAL CHEMISTRY
  • 2007-11. LiPN2 and NaPN2 crystals: Structural features and chemical bonding in JOURNAL OF STRUCTURAL CHEMISTRY
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1134/s0022476618070016

    DOI

    http://dx.doi.org/10.1134/s0022476618070016

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1110647466


    Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
    Incoming Citations Browse incoming citations for this publication using opencitations.net

    JSON-LD is the canonical representation for SciGraph data.

    TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

    [
      {
        "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
        "about": [
          {
            "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0307", 
            "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
            "name": "Theoretical and Computational Chemistry", 
            "type": "DefinedTerm"
          }, 
          {
            "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03", 
            "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
            "name": "Chemical Sciences", 
            "type": "DefinedTerm"
          }
        ], 
        "author": [
          {
            "affiliation": {
              "alternateName": "Kemerovo State University", 
              "id": "https://www.grid.ac/institutes/grid.79013.3c", 
              "name": [
                "Kemerovo State University, Kemerovo, Russia"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Basalaev", 
            "givenName": "Yu. M.", 
            "id": "sg:person.016541441307.08", 
            "sameAs": [
              "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016541441307.08"
            ], 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Kemerovo State University", 
              "id": "https://www.grid.ac/institutes/grid.79013.3c", 
              "name": [
                "Kemerovo State University, Kemerovo, Russia"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Boldyreva", 
            "givenName": "E. S.", 
            "type": "Person"
          }, 
          {
            "affiliation": {
              "alternateName": "Kemerovo State Agricultural Institute", 
              "id": "https://www.grid.ac/institutes/grid.445320.4", 
              "name": [
                "Kemerovo State Agricultural Institute, Kemerovo, Russia"
              ], 
              "type": "Organization"
            }, 
            "familyName": "Duginova", 
            "givenName": "E. B.", 
            "type": "Person"
          }
        ], 
        "citation": [
          {
            "id": "https://doi.org/10.1016/0022-3697(65)90251-9", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1000017266"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/0022-3697(65)90251-9", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1000017266"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1002/pssb.200844283", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1000618501"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1002/qua.24658", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1002517241"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/0025-5408(67)90148-1", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1008753316"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/0025-5408(67)90148-1", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1008753316"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/j.ssc.2014.08.015", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1009759712"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1107/s0108768183002256", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1011502427"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "sg:pub.10.1007/s10947-007-0162-1", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1022617057", 
              "https://doi.org/10.1007/s10947-007-0162-1"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1088/0953-8984/21/39/395502", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1037182159"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1088/0953-8984/21/39/395502", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1037182159"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1107/s0365110x64001839", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1039366669"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/j.jpcs.2010.03.033", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1041609574"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "sg:pub.10.1007/s10947-007-0163-0", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1042654005", 
              "https://doi.org/10.1007/s10947-007-0163-0"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1063/1.464913", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1042899913"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/0022-5088(81)90226-5", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1046806590"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1016/0022-5088(81)90226-5", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1046806590"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1063/1.1727236", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1057793779"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.13.5188", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060521190"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.13.5188", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060521190"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.37.785", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060546104"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.37.785", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060546104"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.51.756", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060576660"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.51.756", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060576660"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.72.125101", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060615186"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.72.125101", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060615186"
            ], 
            "type": "CreativeWork"
          }, 
          {
            "id": "https://doi.org/10.1103/physrevb.72.125101", 
            "sameAs": [
              "https://app.dimensions.ai/details/publication/pub.1060615186"
            ], 
            "type": "CreativeWork"
          }
        ], 
        "datePublished": "2018-12", 
        "datePublishedReg": "2018-12-01", 
        "description": "The electronic structure of lithium metaborate in monoclinic and tetragonal phases is studied using the density functional theory (DFT) method. The band spectra, total and partial densities of states are calculated for both modifications. Deformation electron density maps in LiBO2 crystals are obtained. Participation of oxygen atoms in chemical bonding due to trigonal BO3 and tetragonal BO4 groups in monoclinic and tetragonal phases, respectively, is studied.", 
        "genre": "research_article", 
        "id": "sg:pub.10.1134/s0022476618070016", 
        "inLanguage": [
          "en"
        ], 
        "isAccessibleForFree": false, 
        "isPartOf": [
          {
            "id": "sg:journal.1135923", 
            "issn": [
              "0022-4766", 
              "2542-0976"
            ], 
            "name": "Journal of Structural Chemistry", 
            "type": "Periodical"
          }, 
          {
            "issueNumber": "7", 
            "type": "PublicationIssue"
          }, 
          {
            "type": "PublicationVolume", 
            "volumeNumber": "59"
          }
        ], 
        "name": "An Ab Initio Study of Electronic Structure of Lithium Metaborate", 
        "pagination": "1501-1506", 
        "productId": [
          {
            "name": "readcube_id", 
            "type": "PropertyValue", 
            "value": [
              "0669d9be2fe24e0c6c4909d14b360e43f4340fdd870cd1e4817de7da783ae84d"
            ]
          }, 
          {
            "name": "doi", 
            "type": "PropertyValue", 
            "value": [
              "10.1134/s0022476618070016"
            ]
          }, 
          {
            "name": "dimensions_id", 
            "type": "PropertyValue", 
            "value": [
              "pub.1110647466"
            ]
          }
        ], 
        "sameAs": [
          "https://doi.org/10.1134/s0022476618070016", 
          "https://app.dimensions.ai/details/publication/pub.1110647466"
        ], 
        "sdDataset": "articles", 
        "sdDatePublished": "2019-04-11T08:24", 
        "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
        "sdPublisher": {
          "name": "Springer Nature - SN SciGraph project", 
          "type": "Organization"
        }, 
        "sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000296_0000000296/records_57250_00000000.jsonl", 
        "type": "ScholarlyArticle", 
        "url": "https://link.springer.com/10.1134%2FS0022476618070016"
      }
    ]
     

    Download the RDF metadata as:  json-ld nt turtle xml License info

    HOW TO GET THIS DATA PROGRAMMATICALLY:

    JSON-LD is a popular format for linked data which is fully compatible with JSON.

    curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1134/s0022476618070016'

    N-Triples is a line-based linked data format ideal for batch operations.

    curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1134/s0022476618070016'

    Turtle is a human-readable linked data format.

    curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1134/s0022476618070016'

    RDF/XML is a standard XML format for linked data.

    curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1134/s0022476618070016'


     

    This table displays all metadata directly associated to this object as RDF triples.

    132 TRIPLES      21 PREDICATES      45 URIs      19 LITERALS      7 BLANK NODES

    Subject Predicate Object
    1 sg:pub.10.1134/s0022476618070016 schema:about anzsrc-for:03
    2 anzsrc-for:0307
    3 schema:author N22ab8cf726054a1897f9d7c4b4c4a3dc
    4 schema:citation sg:pub.10.1007/s10947-007-0162-1
    5 sg:pub.10.1007/s10947-007-0163-0
    6 https://doi.org/10.1002/pssb.200844283
    7 https://doi.org/10.1002/qua.24658
    8 https://doi.org/10.1016/0022-3697(65)90251-9
    9 https://doi.org/10.1016/0022-5088(81)90226-5
    10 https://doi.org/10.1016/0025-5408(67)90148-1
    11 https://doi.org/10.1016/j.jpcs.2010.03.033
    12 https://doi.org/10.1016/j.ssc.2014.08.015
    13 https://doi.org/10.1063/1.1727236
    14 https://doi.org/10.1063/1.464913
    15 https://doi.org/10.1088/0953-8984/21/39/395502
    16 https://doi.org/10.1103/physrevb.13.5188
    17 https://doi.org/10.1103/physrevb.37.785
    18 https://doi.org/10.1103/physrevb.51.756
    19 https://doi.org/10.1103/physrevb.72.125101
    20 https://doi.org/10.1107/s0108768183002256
    21 https://doi.org/10.1107/s0365110x64001839
    22 schema:datePublished 2018-12
    23 schema:datePublishedReg 2018-12-01
    24 schema:description The electronic structure of lithium metaborate in monoclinic and tetragonal phases is studied using the density functional theory (DFT) method. The band spectra, total and partial densities of states are calculated for both modifications. Deformation electron density maps in LiBO2 crystals are obtained. Participation of oxygen atoms in chemical bonding due to trigonal BO3 and tetragonal BO4 groups in monoclinic and tetragonal phases, respectively, is studied.
    25 schema:genre research_article
    26 schema:inLanguage en
    27 schema:isAccessibleForFree false
    28 schema:isPartOf N4c01e9ac4ff94b32b84152c059dc0d95
    29 Nf81607a953ac4646951625eb745b909c
    30 sg:journal.1135923
    31 schema:name An Ab Initio Study of Electronic Structure of Lithium Metaborate
    32 schema:pagination 1501-1506
    33 schema:productId N2e4685223a9d4286b38b831154b1d11a
    34 N44517c9d579f4786ad3c268ce21dfa2b
    35 N66cb2dae624d4afcb29533d6b4d359c9
    36 schema:sameAs https://app.dimensions.ai/details/publication/pub.1110647466
    37 https://doi.org/10.1134/s0022476618070016
    38 schema:sdDatePublished 2019-04-11T08:24
    39 schema:sdLicense https://scigraph.springernature.com/explorer/license/
    40 schema:sdPublisher N51aef4866e9847ecbe80c27275a5710c
    41 schema:url https://link.springer.com/10.1134%2FS0022476618070016
    42 sgo:license sg:explorer/license/
    43 sgo:sdDataset articles
    44 rdf:type schema:ScholarlyArticle
    45 N22ab8cf726054a1897f9d7c4b4c4a3dc rdf:first sg:person.016541441307.08
    46 rdf:rest N7473dfed23d843efb30df400b5b16c21
    47 N2e4685223a9d4286b38b831154b1d11a schema:name readcube_id
    48 schema:value 0669d9be2fe24e0c6c4909d14b360e43f4340fdd870cd1e4817de7da783ae84d
    49 rdf:type schema:PropertyValue
    50 N44517c9d579f4786ad3c268ce21dfa2b schema:name doi
    51 schema:value 10.1134/s0022476618070016
    52 rdf:type schema:PropertyValue
    53 N4c01e9ac4ff94b32b84152c059dc0d95 schema:issueNumber 7
    54 rdf:type schema:PublicationIssue
    55 N50ccc6fdc8444ead85c1832f683579f3 schema:affiliation https://www.grid.ac/institutes/grid.79013.3c
    56 schema:familyName Boldyreva
    57 schema:givenName E. S.
    58 rdf:type schema:Person
    59 N51aef4866e9847ecbe80c27275a5710c schema:name Springer Nature - SN SciGraph project
    60 rdf:type schema:Organization
    61 N66cb2dae624d4afcb29533d6b4d359c9 schema:name dimensions_id
    62 schema:value pub.1110647466
    63 rdf:type schema:PropertyValue
    64 N7473dfed23d843efb30df400b5b16c21 rdf:first N50ccc6fdc8444ead85c1832f683579f3
    65 rdf:rest Nf364b9e1cfcb4004b43fab5c7f477eae
    66 N83a4317c35f444dda6263730cdff9c33 schema:affiliation https://www.grid.ac/institutes/grid.445320.4
    67 schema:familyName Duginova
    68 schema:givenName E. B.
    69 rdf:type schema:Person
    70 Nf364b9e1cfcb4004b43fab5c7f477eae rdf:first N83a4317c35f444dda6263730cdff9c33
    71 rdf:rest rdf:nil
    72 Nf81607a953ac4646951625eb745b909c schema:volumeNumber 59
    73 rdf:type schema:PublicationVolume
    74 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
    75 schema:name Chemical Sciences
    76 rdf:type schema:DefinedTerm
    77 anzsrc-for:0307 schema:inDefinedTermSet anzsrc-for:
    78 schema:name Theoretical and Computational Chemistry
    79 rdf:type schema:DefinedTerm
    80 sg:journal.1135923 schema:issn 0022-4766
    81 2542-0976
    82 schema:name Journal of Structural Chemistry
    83 rdf:type schema:Periodical
    84 sg:person.016541441307.08 schema:affiliation https://www.grid.ac/institutes/grid.79013.3c
    85 schema:familyName Basalaev
    86 schema:givenName Yu. M.
    87 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016541441307.08
    88 rdf:type schema:Person
    89 sg:pub.10.1007/s10947-007-0162-1 schema:sameAs https://app.dimensions.ai/details/publication/pub.1022617057
    90 https://doi.org/10.1007/s10947-007-0162-1
    91 rdf:type schema:CreativeWork
    92 sg:pub.10.1007/s10947-007-0163-0 schema:sameAs https://app.dimensions.ai/details/publication/pub.1042654005
    93 https://doi.org/10.1007/s10947-007-0163-0
    94 rdf:type schema:CreativeWork
    95 https://doi.org/10.1002/pssb.200844283 schema:sameAs https://app.dimensions.ai/details/publication/pub.1000618501
    96 rdf:type schema:CreativeWork
    97 https://doi.org/10.1002/qua.24658 schema:sameAs https://app.dimensions.ai/details/publication/pub.1002517241
    98 rdf:type schema:CreativeWork
    99 https://doi.org/10.1016/0022-3697(65)90251-9 schema:sameAs https://app.dimensions.ai/details/publication/pub.1000017266
    100 rdf:type schema:CreativeWork
    101 https://doi.org/10.1016/0022-5088(81)90226-5 schema:sameAs https://app.dimensions.ai/details/publication/pub.1046806590
    102 rdf:type schema:CreativeWork
    103 https://doi.org/10.1016/0025-5408(67)90148-1 schema:sameAs https://app.dimensions.ai/details/publication/pub.1008753316
    104 rdf:type schema:CreativeWork
    105 https://doi.org/10.1016/j.jpcs.2010.03.033 schema:sameAs https://app.dimensions.ai/details/publication/pub.1041609574
    106 rdf:type schema:CreativeWork
    107 https://doi.org/10.1016/j.ssc.2014.08.015 schema:sameAs https://app.dimensions.ai/details/publication/pub.1009759712
    108 rdf:type schema:CreativeWork
    109 https://doi.org/10.1063/1.1727236 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057793779
    110 rdf:type schema:CreativeWork
    111 https://doi.org/10.1063/1.464913 schema:sameAs https://app.dimensions.ai/details/publication/pub.1042899913
    112 rdf:type schema:CreativeWork
    113 https://doi.org/10.1088/0953-8984/21/39/395502 schema:sameAs https://app.dimensions.ai/details/publication/pub.1037182159
    114 rdf:type schema:CreativeWork
    115 https://doi.org/10.1103/physrevb.13.5188 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060521190
    116 rdf:type schema:CreativeWork
    117 https://doi.org/10.1103/physrevb.37.785 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060546104
    118 rdf:type schema:CreativeWork
    119 https://doi.org/10.1103/physrevb.51.756 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060576660
    120 rdf:type schema:CreativeWork
    121 https://doi.org/10.1103/physrevb.72.125101 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060615186
    122 rdf:type schema:CreativeWork
    123 https://doi.org/10.1107/s0108768183002256 schema:sameAs https://app.dimensions.ai/details/publication/pub.1011502427
    124 rdf:type schema:CreativeWork
    125 https://doi.org/10.1107/s0365110x64001839 schema:sameAs https://app.dimensions.ai/details/publication/pub.1039366669
    126 rdf:type schema:CreativeWork
    127 https://www.grid.ac/institutes/grid.445320.4 schema:alternateName Kemerovo State Agricultural Institute
    128 schema:name Kemerovo State Agricultural Institute, Kemerovo, Russia
    129 rdf:type schema:Organization
    130 https://www.grid.ac/institutes/grid.79013.3c schema:alternateName Kemerovo State University
    131 schema:name Kemerovo State University, Kemerovo, Russia
    132 rdf:type schema:Organization
     




    Preview window. Press ESC to close (or click here)


    ...