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Revisiting the Structural, Electronic, and Magnetic Properties of (LaO)MnAs: Effect of Hubbard Correction and Origin of Mott-Insulating Behavior.
Widita, Rena; Muhammady, Shibghatullah; Prasetiyawati, Rahma Dhani; Marlina, Resti; Suryanegara, Lisman; Purnama, Budi; Kurniadi, Rizal; Darma, Yudi.
Afiliación
  • Widita R; Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia.
  • Muhammady S; Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia.
  • Prasetiyawati RD; Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia.
  • Marlina R; Research Center for Biomaterials, Indonesian Institute of Sciences, Jl. Raya Jakarta-Bogor KM 46 Cibinong, Bogor 16911, Indonesia.
  • Suryanegara L; Research Center for Biomaterials, Indonesian Institute of Sciences, Jl. Raya Jakarta-Bogor KM 46 Cibinong, Bogor 16911, Indonesia.
  • Purnama B; Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Sebelas Maret, Ir. Sutami 36, Surakarta 57126, Indonesia.
  • Kurniadi R; Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia.
  • Darma Y; Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10, Bandung 40132, Indonesia.
ACS Omega ; 6(6): 4440-4447, 2021 Feb 16.
Article en En | MEDLINE | ID: mdl-33644556
We study the structural, electronic, and magnetic properties of the antiferromagnetic-layered oxyarsenide (LaO)MnAs system from the first-principle calculation. The increasing Hubbard energy (U) in the Mn 3d orbital induces the increasing local-symmetry distortions (LSDs) in MnAs4 and OLa4 tetrahedra. The LSD in MnAs4 tetrahedra is possibly promoted by the second-order Jahn-Teller effect in the Mn 3d orbital. Furthermore, the increasing U also escalates the bandgap (E g) and the magnetic moment of Mn (µMn). The value of U = 1 eV is the most appropriate by considering the structural properties. This value leads to E g and µMn of 0.834 eV and 4.31 µB, respectively. The calculated µMn is lower than the theoretical value for the high-spin state of Mn 3d (5 µB) due to the hybridization between Mn 3d and As 4p states. However, d xy states are localized and show the weakest hybridization with valence As 4p states. The Mott-insulating behavior in the system is characterized by the E g transition between the valence and conduction d zx /d zy states. This work shows new physical insights for advanced functional device applications, such as spintronics.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: ACS Omega Año: 2021 Tipo del documento: Article País de afiliación: Indonesia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: ACS Omega Año: 2021 Tipo del documento: Article País de afiliación: Indonesia Pais de publicación: Estados Unidos