The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

2021 ◽  
Author(s):  
Evren Görkem Özdemir ◽  
Semih Doğruer
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Band Gaps ◽  
First Principle ◽  
Full Agreement ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Direct Band ◽  
Curie Temperatures

Abstract The first-principle calculations of PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys were calculated by WIEN2k for GGA and GGA+mBJ methods. First, the ferromagnetic (FM) phases were obtained more energetically stable than non-magnetic (NM) and antiferromagnetic (AFM) phases in each alloy. The Curie temperatures of PtWIn, PtWTl, PtWSn, and PtWPb alloys were obtained as 286.98 K, 467.14 K, 721.98 K, and 1114.31 K, respectively, by utilizing the energy differences of the AFM and FM phases. In each method and alloy used, spin-up electrons showed metallic character. In the GGA method, PtW(In, Tl) alloys have direct band gaps of 0.72044 eV and 0.91488 eV in spin-down electrons, while PtW(Sn, Pb) alloys have indirect band gaps of 1.2558 eV and 1.11892 eV, respectively. In the GGA+mBJ method, the bandgap directions in all compounds remained the same. Here, band gaps in PtW(In, Tl, Sn, and Pb) alloys were obtained as 0.99918 eV, 1.15385 eV, 1.42676 eV, and 1.17497 eV, respectively. While the total magnetic moment values of PtW(In, Tl) half-Heusler alloys were obtained as 1.00 μB/f.u., the total magnetic moments of PtW(Sn, Pb) alloys were obtained as 2.00 μB/f.u. These results are in full agreement with the Slater-Pauling rule. According to elastic calculations, PtWIn, PtWTl, PtWSn, and PtWPb half-Heusler alloys are elastically stable and ductile.

Electronic Structures and Magnetism of DO3-Type Heusler Alloys Rh3M (M=Al, Ga, In, Si)

2014 ◽  
Vol 644-650 ◽  
pp. 4880-4883
Author(s):  
L Zhang ◽  
M.X. Hao ◽  
Y.C. Gao ◽  
X. Gao
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
First Principle ◽  
Half Metallic ◽  
Lattice Constants ◽  
First Principle Calculations

We investigate the electronic structure and magnetism of DO3-type Heusler alloys Rh3M (M = Al, Ga, In, Si) using the first-principle calculations. The Rh3Si have been predicted to be half-metallic ferromagent at their equilibrium lattice constants. The effect of lattice parameters on the electronic structure and magnetic properties is also discussed in detail.

scholarly journals The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

2016 ◽  
Vol 34 (4) ◽  
pp. 905-915 ◽  
Author(s):  
M. Rahmoune ◽  
A. Chahed ◽  
A. Amar ◽  
H. Rozale ◽  
A. Lakdja ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Band Gaps ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Energy Bands ◽  
Half Metallicity ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

FIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF-METALLIC FULL-HEUSLER ALLOYS Co2MnSi and Co2FeSi

2010 ◽  
Vol 24 (08) ◽  
pp. 967-978 ◽  
Author(s):  
JINGSHAN QI ◽  
HAILIN YU ◽  
XUEFAN JIANG ◽  
DANING SHI
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic

We present a comprehensive investigation of the equilibrium structural, electronic and magnetic properties of C o2 MnSi and C o2 FeSi by density-functional theory (DFT) within the generalized gradient approximation (GGA) using the projected augmented wave (PAW) method. The on-site Coulomb interaction has also taken into account ( GGA +U) approach to unravel the correlation effects on the electronic structure. The change of the energy gap, "spin gap", Fermi energy level and magnetic moments with the lattice parameters is investigated. We found that the on-site correlation interaction in C o2 FeSi is stronger than in C o2 MnSi . So on-site electronic correlation is necessary for C o2 FeSi and the magnetic moments reproduce experimental results well by GGA +U. Further we also found that a moderate change of the lattice parameters does not change the half-metallic ferromagnet (HMF) behavior for both materials. Appearance of half-metallicity is consistent with the integral magnetic moments, which also agrees with the experiment measurements.

Screen the half-metallic X2Y (Al/Si) full-Heusler alloys based on the first-principle calculations

2021 ◽  
Vol 193 ◽  
pp. 110391
Author(s):  
Yutong Li ◽  
Jingchuan Zhu ◽  
Ramesh Paudel ◽  
Jingtao Huang ◽  
Fei Zhou
Keyword(s):  
Heusler Alloys ◽  
First Principle ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Full Heusler ◽  
Full Heusler Alloys

THE FIRST PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF MnXY (X = Ru, Rh AND Y = Ga, Ge, Sb) ALLOYS

2011 ◽  
Vol 25 (26) ◽  
pp. 2079-2090 ◽  
Author(s):  
S. M. MONIRI ◽  
Z. NOURBAKHSH ◽  
M. MOSTAJABODAAVATI
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Local Magnetic Moment ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

The structural, electronic and magnetic properties of MnXY ( X = Ru , Rh and Y = Ga , Ge , Sb ) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction U eff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA + U with the Slater–Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

scholarly journals Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

2017 ◽  
Vol 4 (1) ◽  
pp. 60
Author(s):  
Prakash Sharma ◽  
Gopi Chandra Kaphle
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

<p class="Default">Heusler alloys have been of great interest because of their application in the field of modern technological applications. Electronic and magnetic properties of Co, Mn, Si and the Heusler alloy Co<sub>2</sub>MnSi have been studied using Density functional theory based Tight Binding Linear Muffin Tin Orbital with Atomic Sphere Approximation (TB-LMTO-ASA) approach. From the calculation lattice parameter of optimized structure of Co, Mn, Si and Co<sub>2</sub>MnSi are found to be 2.52Å, 3.49Å, 5.50Å, 5.53Å respectively. Band structure calculations show that Co and Mn are metallic, Si as semi-conducting while the Heusler alloy Co<sub>2</sub>MnSi as half-metallic in nature with band gap 0.29eV. The charge density plot indicates major bonds in Co<sub>2</sub>MnSi are ionic in nature. Magnetic property has been studied using the density of states (DOS), indicating that Co and Co2MnSi are magnetic with magnetic moments 2.85μ<sub>B</sub> and 4.91μ<sub>B</sub> respectively. The contribution of orbital in band structure, DOS and magnetic moments are due to d-orbital of Co and Mn and little from s and p-orbital of Si in Co<sub>2</sub>MnSi alloy.</p><p><strong>Journal of Nepal Physical Society</strong><em><br /></em>Volume 4, Issue 1, February 2017, Page: 60-66</p>

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