Unusual interfacial magnetic interactions for τ-MnAl with Fe(Co) atomic layers

2019 ◽  
Vol 21 (5) ◽  
pp. 2443-2452 ◽  
Author(s):  
Junwei Tong ◽  
Yuxuan Feng ◽  
Fubo Tian ◽  
Lianqun Zhou ◽  
Gaowu Qin ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interaction ◽  
Magnetic Interactions ◽  
Coupling Mechanism ◽  
First Principles Calculations

The interfacial magnetic interaction and coupling mechanism for τ-MnAl with Fe(Co) atomic layers have been studied using first principles calculations.

Nitrogen-induced magnetism in stannates from first-principles calculations

2016 ◽  
Vol 30 (32) ◽  
pp. 1650236
Author(s):  
Wen-Zhi Xiao ◽  
Bo Meng ◽  
Hai-Qing Xu ◽  
Qiao Chen ◽  
Ling-Ling Wang
Keyword(s):  
Magnetic Properties ◽  
Spin Polarization ◽  
First Principles ◽  
Short Range ◽  
Formation Energy ◽  
Spin Splitting ◽  
Coupling Mechanism ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Perovskite Type

First-principles calculations have been used to comparatively investigate electronic and magnetic properties of nitrogen-doped (N-doped) nonmagnetic semiconductor perovskite-type stannate (MSnO3, M = Ca, Sr, Ba). A total magnetic moment of 1.0 [Formula: see text] induced by N is found in MSnO3 supercell with one N dopant. The spontaneous polarization mainly originates from spin splitting on [Formula: see text] state of N. The medium-sized formation energy shows that the N-doped MSnO3 can be realized experimentally under the metal-rich environments, but the clustering tendency and short-range coupling imply that the stannate matrices are unsuitable for magnetizing by substituting N for O. Our study offers a fresh sight of spontaneous spin polarization in [Formula: see text] magnetism. The FM coupling in N-doped MSnO3 should be attributed to the hole-mediated [Formula: see text]–[Formula: see text] coupling mechanism.

Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

2008 ◽  
Vol 58 (11) ◽  
pp. 943-946 ◽  
Author(s):  
Guangqing Pei ◽  
Changtai Xia ◽  
Yongjun Dong ◽  
Bo Wu ◽  
Tao Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Mn Doped

scholarly journals Magnetically driven short-range order can explain anomalous measurements in CrCoNi

2021 ◽  
Vol 118 (13) ◽  
pp. e2020540118
Author(s):  
Flynn Walsh ◽  
Mark Asta ◽  
Robert O. Ritchie
Keyword(s):  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Nearest Neighbor ◽  
Range Order ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Principal Element ◽  
The Impact ◽  
Magnetically Aligned

The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculations reveal that its origins are fundamentally magnetic, involving repulsion between like-spin Co–Cr and Cr–Cr pairs that is complemented by the formation of a magnetically aligned sublattice of second-nearest-neighbor Cr atoms. Ordering models following these principles are found to predict otherwise anomalous experimental measurements concerning both magnetization and atomic volumes across a range of compositions. In addition to demonstrating the impact of magnetic interactions and resulting chemical rearrangement, the possible explanation of experiments would imply that short-range order of this type is far more prevalent than previously realized.

Electronic structure and magnetic interactions in Ni-doped β-Ga2O3 from first-principles calculations

2009 ◽  
Vol 61 (5) ◽  
pp. 477-480 ◽  
Author(s):  
Wen-Zhi Xiao ◽  
Ling-Ling Wang ◽  
Liang Xu ◽  
Qing Wan ◽  
B.S. Zou
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Magnetic Interactions ◽  
First Principles Calculations

Studies of magnetic interactions in Ni-doped ZnO from first-principles calculations

2008 ◽  
Vol 43 (3) ◽  
pp. 489-494 ◽  
Author(s):  
Guangqing Pei ◽  
Changtai Xia ◽  
Bo Wu ◽  
Tao Wang ◽  
Lili Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Doped Zno
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