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.

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).

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.

First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

2015 ◽  
Vol 08 (06) ◽  
pp. 1550064 ◽  
Author(s):  
Lin Feng ◽  
Wenxing Zhang ◽  
Enke Liu ◽  
Wenhong Wang ◽  
Guangheng Wu
Keyword(s):  
Magnetic Properties ◽  
Phase Transformation ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

scholarly journals Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽  
2019 ◽  
Vol 9 (63) ◽  
pp. 36680-36689
Author(s):  
M. Ram ◽  
A. Saxena ◽  
Abeer E. Aly ◽  
A. Shankar
Keyword(s):  
Mechanical Properties ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

Sign in / Sign up

Export Citation Format

Share Document