scholarly journals Robust Net Magnetic Moment in Janus V-Based Nitride MXenes: Insight from First-Principles Calculations

ACS Omega ◽  
2019 ◽  
Vol 5 (1) ◽  
pp. 864-870
Author(s):  
Shulin Zhong ◽  
Bo Xu ◽  
Ao Cui ◽  
Siyu Li ◽  
Susu Liao ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
First Principles ◽  
First Principles Calculations

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Min Jia ◽  
Dapeng Yang ◽  
Chikowore Panashe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study

2019 ◽  
Vol 33 (07) ◽  
pp. 1950074
Author(s):  
Bin Yang ◽  
Zhinan Li ◽  
Fanghui Zhu ◽  
Liwu Jiang ◽  
Chuan-Hui Zhang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Theoretical Calculations ◽  
Text Structure ◽  
Dft Study ◽  
First Principles Calculations

The electronic structure, martensitic transformation and magnetic properties of [Formula: see text] Heusler alloy were studied by first-principles calculations. It is found that the stable structure of austenitic [Formula: see text] is the ferromagnetic [Formula: see text] structure, and a martensitic transformation is possible to occur with the distortion degree of 1.26. By the analysis of the electronic structure, some results of magnetic moment are consistent with previous theoretical calculations.

Giant magnetic moment of the core-shell Co13@Mn20 clusters: First-principles calculations

2011 ◽  
Vol 32 (11) ◽  
pp. 2474-2478 ◽  
Author(s):  
Qun Jing ◽  
Hai-Bin Cao ◽  
Gui-Xian Ge ◽  
Yuan Xu Wang ◽  
Hong-Xia Yan ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
First Principles ◽  
Core Shell ◽  
First Principles Calculations ◽  
The Core ◽  
Giant Magnetic Moment

Density of States of Co- and Cr-Doped Ni2.0Mn1.5Sn0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 162-165
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Marina A. Klyuchnikova
Keyword(s):  
Spin Polarization ◽  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloys ◽  
Coherent Potential Approximation ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Co Concentration ◽  
Co Concentrations

The composition dependences of the density of states in Co- and Cr-doped Ni-Mn-Sn Heusler alloys are investigated by using first principles calculations. The off-stoichiometric compositions are realized by the coherent-potential approximation. We have shown that the spin polarization decreases with increasing Cr and Co concentrations. While, the total magnetic moment was found to decrease (increase) with increasing Cr (Co) concentration, respectively.

A New Heusler Alloy of V2NiGa: A First-Principles Study

2013 ◽  
Vol 710 ◽  
pp. 174-177
Author(s):  
Lei Feng ◽  
Fei Wang ◽  
Ju Gao ◽  
Jin Zhi Yin ◽  
Xiu Yan Luo
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Magnetic Moments ◽  
Unit Cell ◽  
Total Magnetic Moment ◽  
Type Structure ◽  
First Principles Calculations ◽  
Band Structures

A new Heusler alloyV2NiGawith Hg2CuTi-type structure was investigated by first-principles calculations. The band structures and magnetic properties have been studied. The alloy has a total magnetic moment of 1.05μBper unit cell on first-principles calculations which is in agreement with theSlaterPauling(SP) rule. The magnetic moments ofV(1) atom andV(2) atom are 1.28μBand-0.44μBrespectively, so the alloy is a ferrimagnetism.

Strain effects on spin magnetic moment of cubic bixbyite In2O3:C

2015 ◽  
Vol 29 (19) ◽  
pp. 1550099 ◽  
Author(s):  
Hai-Bin Wang ◽  
Zhong-Xiang Xie ◽  
Xia Yu ◽  
Yong Zhang ◽  
Dan Wang
Keyword(s):  
Magnetic Properties ◽  
High Spin ◽  
Magnetic Moment ◽  
First Principles ◽  
Spin Moment ◽  
First Principles Calculations ◽  
Sharp Transition ◽  
Spin Magnetic Moment ◽  
Spin Devices ◽  
Design Pressure

First-principles calculations are performed to study the effect of isotropic stress on the electronic and magnetic properties of cubic bixbyite Indium oxide [Formula: see text] doped with substitution C impurities. In comparison with undoped [Formula: see text] materials, the defects can induce a spin moment with 2 [Formula: see text]B when two C atoms substitutes for two O atoms in the system. In addition, the spin moment remains the same under the condition of strain less than 2%. When the strain is more than 2%, there is a sharp transition to a high-spin magnetic moment with 4 [Formula: see text]B and it stays in this position with the increase of strain. This high magnetoelastic effect could be utilized to design pressure-tunable spin devices based on C-doped [Formula: see text].

Nanodots of transition metal dichalcogenides embedded in MoS2 and MoSe2: first-principles calculations

2017 ◽  
Vol 19 (38) ◽  
pp. 26240-26247
Author(s):  
Roberto Hiroki Miwa ◽  
Wanderlã L. Scopel ◽  
Everson S. Souza ◽  
José Eduardo Padilha ◽  
Adalberto Fazzio
Keyword(s):  
Transition Metal ◽  
Magnetic Moment ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
First Principles Calculations ◽  
Graphene Interface ◽  
Metal Dichalcogenides

The formation of a graphene interface with nanodots of NbS2 in MoS2 create a magnetic moment in the ND region.

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