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重新审视(LaO)MnAs的结构、电子和磁性性质：哈伯德修正的影响及莫特绝缘行为的起源

Revisiting the Structural, Electronic, and Magnetic Properties of (LaO)MnAs: Effect of Hubbard Correction and Origin of Mott-Insulating Behavior.

作者信息

Widita Rena, Muhammady Shibghatullah, Prasetiyawati Rahma Dhani, Marlina Resti, Suryanegara Lisman, Purnama Budi, Kurniadi Rizal, Darma Yudi

机构信息

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

Research Center for Biomaterials, Indonesian Institute of Sciences, Jl. Raya Jakarta-Bogor KM 46 Cibinong, Bogor 16911, Indonesia.

出版信息

ACS Omega. 2021 Feb 4;6(6):4440-4447. doi: 10.1021/acsomega.0c05889. eCollection 2021 Feb 16.

DOI:10.1021/acsomega.0c05889
PMID:33644556
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7906576/
Abstract

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 () in the Mn 3d orbital induces the increasing local-symmetry distortions (LSDs) in MnAs and OLa tetrahedra. The LSD in MnAs tetrahedra is possibly promoted by the second-order Jahn-Teller effect in the Mn 3d orbital. Furthermore, the increasing also escalates the bandgap ( ) and the magnetic moment of Mn (μ). The value of = 1 eV is the most appropriate by considering the structural properties. This value leads to and μ of 0.834 eV and 4.31 μ, respectively. The calculated μ is lower than the theoretical value for the high-spin state of Mn 3d (5 μ) due to the hybridization between Mn 3d and As 4p states. However, d states are localized and show the weakest hybridization with valence As 4p states. The Mott-insulating behavior in the system is characterized by the transition between the valence and conduction d /d states. This work shows new physical insights for advanced functional device applications, such as spintronics.

摘要

我们通过第一性原理计算研究了反铁磁层状氧砷化物(LaO)MnAs体系的结构、电子和磁性性质。Mn 3d轨道中Hubbard能（）的增加导致MnAs和OLa四面体中局部对称性畸变（LSD）增加。MnAs四面体中的LSD可能是由Mn 3d轨道中的二阶Jahn-Teller效应促进的。此外，的增加也会使带隙（）和Mn的磁矩（μ）增大。考虑到结构性质， = 1 eV的值是最合适的。该值分别导致和μ为0.834 eV和4.31 μ。由于Mn 3d和As 4p态之间的杂化作用，计算得到的μ低于Mn 3d高自旋态的理论值（5 μ）。然而，d态是局域化的，并且与价As 4p态的杂化作用最弱。该体系中的莫特绝缘行为以价d /d态之间的跃迁为特征。这项工作为自旋电子学等先进功能器件应用展示了新的物理见解。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/10597690c38e/ao0c05889_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/a45d73885612/ao0c05889_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/182d756ed0a2/ao0c05889_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/56b01efbda7a/ao0c05889_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/6b34adc47be4/ao0c05889_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/33eaf61a9861/ao0c05889_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/cc46f1616f80/ao0c05889_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/10597690c38e/ao0c05889_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/a45d73885612/ao0c05889_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/182d756ed0a2/ao0c05889_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/56b01efbda7a/ao0c05889_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/6b34adc47be4/ao0c05889_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/33eaf61a9861/ao0c05889_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/cc46f1616f80/ao0c05889_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a44/7906576/10597690c38e/ao0c05889_0008.jpg

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