<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-04898186</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-22T09:02:41+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Electronic structure and total energy of transition metals from an tight-binding method: Application to surfaces and clusters of Rh</title>
            <author role="aut">
              <persName>
                <forename type="first">C.</forename>
                <surname>Barreteau</surname>
              </persName>
              <idno type="halauthorid">57705-0</idno>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">D.</forename>
                <surname>Spanjaard</surname>
              </persName>
              <email type="md5">d45723d18ae99fb49b822c15307de711</email>
              <email type="domain">u-psud.fr</email>
              <idno type="idhal" notation="numeric">991000</idno>
              <idno type="halauthorid" notation="string">90299-991000</idno>
              <affiliation ref="#struct-134"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>LPS</forename>
                <surname>Gestionnaire</surname>
              </persName>
              <email type="md5">892da8601da6d870e24ca8bf3ab08ad4</email>
              <email type="domain">u-psud.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2025-01-20 10:35:43</date>
              <date type="whenModified">2025-01-22 03:18:44</date>
              <date type="whenReleased">2025-01-20 10:35:43</date>
              <date type="whenProduced">1998</date>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="1048593">
                <persName>
                  <forename>LPS</forename>
                  <surname>Gestionnaire</surname>
                </persName>
                <email type="md5">892da8601da6d870e24ca8bf3ab08ad4</email>
                <email type="domain">u-psud.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-04898186</idno>
            <idno type="halUri">https://hal.science/hal-04898186</idno>
            <idno type="halBibtex">barreteau:hal-04898186</idno>
            <idno type="halRefHtml">&lt;i&gt;Physical Review B: Condensed Matter and Materials Physics (1998-2015)&lt;/i&gt;, 1998, 58 (15), pp.9721-9731. &lt;a target="_blank" href="https://dx.doi.org/10.1103/PhysRevB.58.9721"&gt;&amp;#x27E8;10.1103/PhysRevB.58.9721&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1998, 58 (15), pp.9721-9731. &amp;#x27E8;10.1103/PhysRevB.58.9721&amp;#x27E9;</idno>
            <availability status="restricted"/>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="UNIV-PSUD">Université Paris Sud - Paris XI</idno>
            <idno type="stamp" n="UNIV-PARIS-SACLAY">Université Paris-Saclay</idno>
            <idno type="stamp" n="UNIV-PSUD-SACLAY" corresp="UNIV-PARIS-SACLAY">Université Paris Sud pour Paris Saclay</idno>
            <idno type="stamp" n="GS-PHYSIQUE">Graduate School Physique</idno>
            <idno type="stamp" n="LPSO">Laboratoire de Physique des Solides d'Orsay</idno>
            <idno type="stamp" n="URP-LPS">Laboratoire de Psychologie Sociale : contextes et régulation</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Electronic structure and total energy of transition metals from an tight-binding method: Application to surfaces and clusters of Rh</title>
                <author role="aut">
                  <persName>
                    <forename type="first">C.</forename>
                    <surname>Barreteau</surname>
                  </persName>
                  <idno type="halauthorid">57705-0</idno>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">D.</forename>
                    <surname>Spanjaard</surname>
                  </persName>
                  <email type="md5">d45723d18ae99fb49b822c15307de711</email>
                  <email type="domain">u-psud.fr</email>
                  <idno type="idhal" notation="numeric">991000</idno>
                  <idno type="halauthorid" notation="string">90299-991000</idno>
                  <affiliation ref="#struct-134"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="OLD">17977</idno>
                <idno type="issn">1098-0121</idno>
                <idno type="eissn">1550-235X</idno>
                <title level="j">Physical Review B: Condensed Matter and Materials Physics (1998-2015)</title>
                <imprint>
                  <publisher>American Physical Society</publisher>
                  <biblScope unit="volume">58</biblScope>
                  <biblScope unit="issue">15</biblScope>
                  <biblScope unit="pp">9721-9731</biblScope>
                  <date type="datePub">1998</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1103/PhysRevB.58.9721</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <classCode scheme="halDomain" n="phys">Physics [physics]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>We present a method for obtaining a transferable tight-binding parametrization of the valence band of monoatomic transition metals in an orthogonal (Formula presented) basis set. This method, which is based on a fit to bulk ab initio calculations, allows the determination of both the electronic structure and the total energy in geometrically homogeneous systems as well as in systems where not all atoms are equivalent. It is applied to rhodium and the results for surfaces and small clusters are compared with first-principles calculations. The agreement is excellent and thus this parametrization will be very useful for the study of extended defects.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-134" status="OLD">
          <orgName>Laboratoire de Physique des Solides</orgName>
          <orgName type="acronym">LPS</orgName>
          <date type="end">2019-12-31</date>
          <desc>
            <address>
              <addrLine>Bat. 510 91405 Orsay cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.lps.u-psud.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-92966" type="direct"/>
            <relation name="UMR8502" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-92966" status="OLD">
          <idno type="ROR">https://ror.org/028rypz17</idno>
          <orgName>Université Paris-Sud - Paris 11</orgName>
          <orgName type="acronym">UP11</orgName>
          <date type="end">2019-12-31</date>
          <desc>
            <address>
              <addrLine>Bâtiment 300 - 91405 Orsay cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.u-psud.fr/</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>