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

Regulating the electronic and optical properties of GaN/InN core/shell nanowires: A first-principles study

2020 ◽  
Vol 34 (25) ◽  
pp. 2050214 ◽  
Author(s):  
Chang Liu ◽  
Enling Li ◽  
Tuo Peng ◽  
Kaifei Bai ◽  
Yanpeng Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Core Shell ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Gan Nanowires ◽  
The Core ◽  
Light Region ◽  
Calculation Results ◽  
Shell Nanowires

In this paper, electronic and optical properties of GaN/InN core/shell nanowires (CSNWs) have been theoretically investigated through the first principles calculations. The binding energy of In and N atoms on surface of six crystal planes along the [Formula: see text]-axis of GaN nanowires are all negative, which indicate that In and N atoms can be effectively deposited on the surface of GaN nanowires and preparing GaN/InN CSNWs is feasible theoretically. Calculation results of electronic properties indicate that the core/shell ratio and diameter of GaN/InN CSNWs have significant effect on the band structure, bandgap can be effectively adjusted when keeping the number of GaN layers unchanged and changing the number of InN layers. Moreover, with the increase in the number of InN layers, the absorption spectrum of GaN/InN CSNW has significant redshift and few weak absorption peaks appear in the visible light region.

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.

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

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.

Sign in / Sign up

Export Citation Format

Share Document