Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

Muhammady, S.; Sutjahja, I. M.

doi:10.1515/msp-2017-0089

Artykuł - szczegóły

Tytuł artykułu

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

Autorzy

Muhammady S. , Sutjahja I. M.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2017-0089

Warianty tytułu

Języki publikacji

Abstrakty

We report structural, electronic, and magnetic properties of SrCoO₃ in Pm3m and P₄/mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (µ_Co) are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3m space group. We found the value of (µ_Co) = 2.56 µ_B, which is consistent with the previous results. It was also found that Co 3d, hybridized with O 2p, is the main contributor to ferromagnetic metallic properties. Besides, norm-conserving pseudopotential promotes a, which is in good agreement with experimental result. However, it is not suitable for P4/mbm space group. By using ultrasoft pseudopotential, the value of U = 3 eV (J = 0.75) is the most suitable for P4/mbm group. Ferromagnetic metallic properties, Jahn-Teller distortion, and reasonable lattice parameters have been obtained. This study shows that U has significant contribution to the calculated properties and also points out that P4/mbm space group with US-PP is suitable to describe experimental results.

Słowa kluczowe

structural properties electronic properties magnetic properties SrCoO3 on-site Coulomb repulsion energy

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2017

Tom

Vol. 35, No. 4

Strony

846--856

Opis fizyczny

Bibliogr. 49 poz., rys., tab.

Twórcy

autor

Muhammady S.

mshibghatullah@gmail.com

Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia

autor

Sutjahja I. M.

Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia

Bibliografia

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2018).

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-d442474e-8802-4238-9ce7-65e82df4fcb1