Site preference of Zr in Heusler alloys Zr2YAl (Y = Cr, Mn, Fe, Co, Ni) and its influence on the electronic properties

2017 ◽  
Vol 695 ◽  
pp. 2995-3001 ◽  
Author(s):  
Fanbin Meng ◽  
Hongyue Hao ◽  
Yuexing Ma ◽  
Xingmiao Guo ◽  
Hongzhi Luo
Keyword(s):  
Electronic Properties ◽  
Heusler Alloys ◽  
Site Preference

Site preference, magnetic and electronic properties of half-metallic Vanadium-based full Heusler alloys

2021 ◽  
Vol 517 ◽  
pp. 167379
Author(s):  
Xingzhe Du ◽  
Yajiu Zhang ◽  
Zhuhong Liu ◽  
Zhigang Wu ◽  
Shifeng Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Heusler Alloys ◽  
Site Preference ◽  
Half Metallic ◽  
Full Heusler ◽  
Full Heusler Alloys

scholarly journals Site preference and tetragonal distortion in palladium-rich Heusler alloys

IUCrJ ◽  
2019 ◽  
Vol 6 (2) ◽  
pp. 218-225 ◽  
Author(s):  
Mengxin Wu ◽  
Yilin Han ◽  
A. Bouhemadou ◽  
Zhenxiang Cheng ◽  
R. Khenata ◽  
...  
Keyword(s):  
Density Of States ◽  
Phonon Dispersion ◽  
Heusler Alloys ◽  
Tetragonal Distortion ◽  
Site Preference ◽  
Peak Structure ◽  
Cubic System ◽  
The Difference ◽  
Full Heusler ◽  
Full Heusler Alloys

In this work, two kinds of competition between different Heusler structure types are considered, one is the competition between XA and L21 structures based on the cubic system of full-Heusler alloys, Pd2 YZ (Y = Co, Fe, Mn; Z = B, Al, Ga, In, Tl, Si, Ge, Sn, Pb, P, As, Sb). Most alloys prefer the L21 structure; that is, Pd atoms tend to occupy the a (0, 0, 0) and c (0.5, 0.5, 0.5) Wyckoff sites, the Y atom is generally located at site b (0.25, 0.25, 0.25), and the main group element Z has a preference for site d (0.75, 0.75, 0.75), meeting the well known site-preference rule. The difference between these two cubic structures in terms of their magnetic and electronic properties is illustrated further by their phonon dispersion and density-of-states curves. The second type of competition that was subjected to systematic study was the competitive mechanism between the L21 cubic system and its L10 tetragonal system. A series of potential tetragonal distortions in cubic full-Heusler alloys (Pd2 YZ) have been predicted in this work. The valley-and-peak structure at, or in the vicinity of, the Fermi level in both spin channels is mainly attributed to the tetragonal ground states according to the density-of-states analysis. ΔE M is defined as the difference between the most stable energy values of the cubic and tetragonal states; the larger the value, the easier the occurrence of tetragonal distortion, and the corresponding tetragonal structure is stable. Compared with the ΔE M values of classic Mn2-based tetragonal Heusler alloys, the ΔE M values of most Pd2CoZ alloys in this study indicate that they can overcome the energy barriers between cubic and tetragonal states, and possess possible tetragonal transformations. The uniform strain has also been taken into consideration to further investigate the tetragonal distortion of these alloys in detail. This work aims to provide guidance for researchers to further explore and study new magnetic functional tetragonal materials among the full-Heusler alloys.

Structural, elastic, magnetic and electronic properties of Ti-based Heusler alloys

2020 ◽  
Vol 34 (07) ◽  
pp. 2050055 ◽  
Author(s):  
R. Murugeswari ◽  
M. Manikandan ◽  
R. Rajeswarapalanichamy ◽  
A. Milton Franklin Benial
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Ambient Pressure ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Text Structure ◽  
Simulation Code ◽  
Text Type ◽  
Lattice Constants

The structural, elastic, magnetic and electronic properties of titanium-based alloys [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] are investigated by the first-principles calculations based on density functional theory using the Vienna ab-initio simulation code. The lattice constants of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys are optimized for the two possible structures such as [Formula: see text] and [Formula: see text]. It is found that at ambient pressure [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys are stable in [Formula: see text]-type crystal structure. The total magnetic moments [Formula: see text] and the energy gap [Formula: see text] of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys are calculated for various pressures. The total magnetic moments of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys in [Formula: see text] structure follow the rule [Formula: see text] and agree with the Slater–Pauling (SP) curve quite well. In both structures [Formula: see text] and [Formula: see text], the calculated magnetic moment of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys decreases with increase in pressure. Density of states shows the metallic nature of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] alloys in [Formula: see text] structure and half-metallic [Formula: see text] behavior in [Formula: see text] structure, i.e., majority spin channel is strongly metallic and the minority spin maintains the gap at the Fermi level at the equilibrium lattice constant.

Site preference of the alloying additions on mechanical and electronic properties of B2 ZrRu-based compounds

2016 ◽  
Vol 117 ◽  
pp. 1-6 ◽  
Author(s):  
Shuai Liu ◽  
Yongzhong Zhan ◽  
Junyan Wu ◽  
Xiaoxian Chen ◽  
Haimei Ye
Keyword(s):  
Electronic Properties ◽  
Site Preference ◽  
Alloying Additions

Effect of the Chalcogenide Element Doping on the Electronic Properties of Co2FeAl Heusler Alloys

2015 ◽  
Vol 45 (2) ◽  
pp. 1028-1034 ◽  
Author(s):  
Ting Huang ◽  
Xiao-min Cheng ◽  
Xia-wei Guan ◽  
Xiang-shui Miao
Keyword(s):  
Electronic Properties ◽  
Heusler Alloys ◽  
Element Doping

Structural, stability and electronic properties of C15-AB2 (A = Ti, Zr; B = Cr) intermetallic compounds and their hydrides: An ab initio study

2014 ◽  
Vol 28 (17) ◽  
pp. 1450105 ◽  
Author(s):  
Reza Sarhaddi ◽  
Hadi Arabi ◽  
Faiz Pourarian
Keyword(s):  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Enthalpy Of Formation ◽  
Structural Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Site Preference ◽  
Hydrogen Atoms ◽  
The Stability ◽  
The Enthalpy Of Formation

The structural, stability and electronic properties of C15- AB 2 ( A = Ti , Zr ; B = Cr ) isomeric intermetallic compounds were systematically investigated by using density functional theory (DFT) and plane-wave pseudo-potential (PW-PP) method. The macroscopic properties including the lattice constant, bulk modulus and stability for these compounds were studied before and after hydrogenation. For parent compounds, the enthalpy of formation was evaluated with regard to their bulk modules and electronic structures. After hydrogenation of compounds at different interstitial tetrahedral sites ( A 2 B 2, A 1 B 3, B 4), a volume expansion was found for hydrides. The stability properties of hydrides characterized the A 2 B 2 sites as the site preference of hydrogen atoms for both compounds. The Miedema's "reverse stability" rule is also satisfied in these compounds as lower the enthalpy of formation for the host compound, the more stable the hydride. Analysis of microscopic properties (electronic structures) after hydrogenation at more stable interstitial site ( A 2 B 2) shows that the H atoms interact stronger with the weaker (or non) hydride forming element B   (Cr) than the hydride forming element A  ( Ti/Zr ). A correlation was also found between the stability of the hydrides and their electronic structure: the deeper the hydrogen band, the less stable the hydride.

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