Dergi makalesi Açık Erişim

Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)

Salmankurt, Bahadır


MARC21 XML

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nam##2200000uu#4500</leader>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">http://www.opendefinition.org/licenses/cc-by-sa</subfield>
    <subfield code="a">Creative Commons Attribution Share-Alike</subfield>
  </datafield>
  <controlfield tag="001">263749</controlfield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:aperta.ulakbim.gov.tr:263749</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="2">opendefinition.org</subfield>
    <subfield code="a">cc-by</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">publication</subfield>
    <subfield code="b">article</subfield>
  </datafield>
  <datafield tag="041" ind1=" " ind2=" ">
    <subfield code="a">eng</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&lt;p&gt;First-principles calculations based on density functional theory have been used to explore the structural,&lt;br&gt;
mechanical, vibrational and thermal properties of Nodal-Line Semimetal CaAgX (X = P, As) for the first time in detail.&lt;br&gt;
Firstly, lattice parameters are obtained, and it is found that they are in excellent agreement with previous experimental&lt;br&gt;
data. The calculated elastic constants for hexagonal structures satisfy mechanical stability conditions. Thus, using elastic&lt;br&gt;
constants, bulk modulus, B/G ratio, shear ratio, Poisson&amp;rsquo;s ratio, Debye temperature and minimum thermal conductivity&lt;br&gt;
have been calculated. An attentive investigation of elastic and mechanical properties reveals that these compounds are&lt;br&gt;
brittle, and the hardest one is CaAgP, which also has the highest thermal conductivity. Also, the ionic character is&lt;br&gt;
dominant in the bonding mechanism for all the studied materials. These materials are also dynamically stable because&lt;br&gt;
negative frequencies have not been observed. Lastly, CaAgP reaches&lt;/p&gt;</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">Density functional theory investigation on the structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals CaAgX (X: P, As)</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="2">doi</subfield>
    <subfield code="a">10.1007/s12034-023-02918-2</subfield>
  </datafield>
  <controlfield tag="005">20240317205641.0</controlfield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="u">Sakarya Uygulamalı Bilimler Üniversitesi</subfield>
    <subfield code="a">Salmankurt, Bahadır</subfield>
    <subfield code="0">(orcid)0000-0001-7611-9647</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">1428706</subfield>
    <subfield code="z">md5:2018f48168e1628f016d34493095c000</subfield>
    <subfield code="u">https://aperta.ulakbim.gov.trrecord/263749/files/2023_Q4_CaAgX.pdf</subfield>
  </datafield>
  <datafield tag="500" ind1=" " ind2=" ">
    <subfield code="a">Nodal-line semimetals; density functional theory; mechanical properties; dynamical properties; thermal
properties.</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2023-04-20</subfield>
  </datafield>
</record>
78
28
görüntülenme
indirilme
Görüntülenme 78
İndirme 28
Veri hacmi 40.0 MB
Tekil görüntülenme 64
Tekil indirme 27

Alıntı yap