Mechanical Stability, Electronic And  Magnetic Properties Of Half- Heusler FeCrAs Alloy For Spintronics Application

The search for functional materials in spintronic devices has become a major component of material research in recent times. The structural, elastic, mechanical, electronic and magnetic properties of half-Heusler FeCrAs alloy (HHFCA) have been examined adopting spin-polarized density functional theory calculations. Our result shows that the hexagonal structure is the high pressure phase of the FeCrAs alloy while the half-Heusler structure is the more stable phase at ambient pressure. Also, the HHFCA is mechanically stable and exhibits half-metallic ferromagnetism besides an indirect band gap in the minority spin channel. The total magnetic moment in one formula unit of the alloy is 1.00 μB, in agreement with the Slater-Pauling rule and the bulk of the magnetic moment contributed by the Cr atoms. Furthermore, high Curie temperature of ~ 1000 K has been obtained for the HHFCA which suggests that it is a promising material for spintronic applications.

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

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01359k ◽

2017 ◽

Vol 19 (23) ◽

pp. 15021-15029 ◽

Cited By ~ 7

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).

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Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2mnsi: A First-Principles Study

Himalayan Physics ◽

10.3126/hj.v6i0.18354 ◽

2017 ◽

pp. 31-36

Author(s):

Prakash Sharma ◽

Gopi Chandra Kaphle

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

Heusler Alloy ◽

Density Functional ◽

Heusler Alloys ◽

Tight Binding ◽

Lattice Parameter ◽

Half Metallic ◽

Electronic And Magnetic Properties ◽

Sphere Approximation

Heusler alloys have been of great interest because of their application in the field of modern technological word. Electronic and magnetic properties of Co, Mn, Si and the Heusler alloy Co2MnSi 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 Co2MnSi are found to be 2.52A0 , 3.49A0 , 5.50A0 , 5.53A0 respectively. Band structure calculations show that Co and Mn are metallic, Si as semi-conducting while the Heusler alloy Co2MnSi as half-metallic in nature with band gap 0.29eV. The charge density plot indicates major bonds in Co2MnSi are ionic in nature. Magnetic property has been studied using the density of states (DOS), indicating that Co and Co2MnSi are magnetic with magnetic moment 2.85μB and 4.91μB respectively. The contribution of orbitals in band, DOS and magnetic moment are due to d-orbitals of Co and Mn and little from s and p-orbital of Si in Co2MnSi.The Himalayan Physics Vol. 6 & 7, April 2017 (31-36)

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Electronic and Magnetic Properties of Fe Atomic Chain and Fe Atomic Plane: An ab initio Study

International Journal of Nanoscience ◽

10.1142/s0219581x17500247 ◽

2018 ◽

Vol 17 (05) ◽

pp. 1750024

Author(s):

D. P. Rai ◽

Sandeep ◽

A. Shankar ◽

P. K. Patra ◽

R. K. Thapa

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

Density Functional ◽

Atomic Plane ◽

Infinite Length ◽

Full Potential ◽

Electronic And Magnetic Properties ◽

Magnetic Metal ◽

Frame Work ◽

The Comparative Study

The electronic and magnetic properties of Fe atomic wire and atomic plane have been theoretically investigated from full potential linearized augmented plane wave (FPLAPW) method within a frame work of density functional theory (DFT). This work is based on the comparative study of number of Fe nanochains with infinite length and infinitely spread Fe nanosheet. A most commonly adopted GGA approximation is used for electron exchange correlation. In our calculation, the property of Fe-chain is predicted to be magnetic metal with the presence of deep valley (in Spin-up DOS) and a peak (in Spin-down DOS) at Fermi level ([Formula: see text]) shows the antisymmetric DOS. The presence of antisymmetric DOS is a signature of exchange splitting between the degenerated d-states. The splitting between t[Formula: see text] states is very prominent in Fe-chain which enhances the magnetic moment. The magnetic moment decreases with the increase in number of Fe-chains.

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Structural, electronic and magnetic properties of S sites vacancy defects graphene/MoS2 van der Waals heterostructures: First-principles study

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684121500093 ◽

2021 ◽

pp. 2150009

Author(s):

Hari Krishna Neupane ◽

Narayan Prasad Adhikari

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

Dominant Role ◽

Van Der Waals ◽

Schottky Contact ◽

Unequal Distribution ◽

Vacancy Defects ◽

Electronic And Magnetic Properties

In this work, we investigated the geometrical structures, electronic and magnetic properties of S sites vacancy defects in heterostructure graphene/molybdenum disulphide ((HS)G/MoS[Formula: see text] material by performing first-principles calculations based on spin polarized Density Functional Theory (DFT) method within van der Waals (vdW) corrections (DFT-D2) approach. All the structures are optimized and relaxed by BFGS method using computational tool Quantum ESPRESSO (QE) package. We found that both (HS)G/MoS2 and S sites vacancy defects in (HS)G/MoS2 (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] are stable materials, and atoms in defects structures are more compact than in pristine (HS)G/MoS2 structure. From band structure calculations, we found that (HS)G/MoS2, (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] materials have [Formula: see text]-type Schottky contact. The Dirac cone is formed in conduction band of the materials mentioned above. The barrier height of Dirac cones from Fermi energy level of (HS)G/MoS2, (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] materials have values 0.56[Formula: see text]eV, 0.62[Formula: see text]eV, 0.62[Formula: see text]eV, 0.64[Formula: see text]eV and 0.65[Formula: see text]eV, respectively, which means they have metallic properties. To study the magnetic properties of materials, we have carried out DoS and PDoS calculations. We found that (HS)G/MoS2, D1S–(HS)G/MoS2 and U1S–(HS)G/MoS2 materials have non-magnetic properties, and 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials have magnetic properties. Therefore, the non-magnetic (HS)G/MoS2 changes to magnetic 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials due to 2S and 3S atoms vacancy defects, respectively, in (HS)G/MoS2 material. Magnetic moment obtained in 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials due to the unequal distribution of up and down spin states of electrons in 2s and 2p orbitals of C atoms; 4p, 4d and 5s orbitals of Mo atoms; and 3s and 3p orbitals of S atoms in structures. Magnetic moment of 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials is −0.11[Formula: see text][Formula: see text]/cell and [Formula: see text]/cell, respectively, and spins of 2p orbital of C atoms, 3p orbital of S atoms and 4d orbital of Mo atoms have dominant role to create magnetism in 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials.

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First principle calculations on structural, electronic, and magnetic properties of CdMAs2 (M = Sc, Ti, V) chalcopyrites

Canadian Journal of Physics ◽

10.1139/cjp-2016-0364 ◽

2017 ◽

Vol 95 (11) ◽

pp. 1031-1036

Author(s):

D. Vijayalakshmi ◽

G. Kalpana

Keyword(s):

Magnetic Properties ◽

Spin Polarization ◽

Magnetic Moment ◽

Density Functional ◽

Chalcopyrite Structure ◽

Full Potential ◽

Local Spin Density Approximation ◽

Electronic Band ◽

Effective Spin ◽

Electronic And Magnetic Properties

Structural, electronic, and magnetic properties of ternary CdMAs2 (M = Sc, Ti, and V) compounds in the chalcopyrite structure have been studied using full-potential linearized augmented plane wave method based on density functional theory. We present a detailed study of electronic band structure, density of states, and magnetic moment of all three compounds within local spin density approximation and generalized gradient approximation. CdMAs2 compounds are derived from chalcopyrite structured CdGeAs2 with the substitution of transition metal (TM) atoms at Ge site. Negative values of formation energy signify that these materials are stable in chalcopyrite structure. Spin-polarized calculations show that the substitution of TM atoms at the group IV site influences the appearance of ferromagnetic state (FM) in CdScAs2 and CdVAs2 compounds. FM in CdScAs2 and CdVAs2 compounds is mainly due to the strong spin polarization of 3d states of M cations and 4p states of As anion. CdVAs2 also exhibits half metallic ferromagnetism with an integer magnetic moment of 1.00μB per formula unit. However, there is no effective spin-polarization of energy states at the Fermi level in CdTiAs2 compound and shows a non-magnetic behaviour.

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The Effect of Pressure on Electronic and Magnetic Properties of MnAs Crystal

Journal of Computational Methods in Physics ◽

10.1155/2013/879164 ◽

2013 ◽

Vol 2013 ◽

pp. 1-6

Author(s):

Farzad Moradiannejad ◽

S. Javad Hashemifar ◽

Hadi Akbarzadeh

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Ambient Pressure ◽

Full Potential ◽

Zinc Blend ◽

Effect Of Pressure ◽

Electronic And Magnetic Properties ◽

Nuclear Site ◽

Nias Type Structure ◽

Nias Type

The structural, electronic, and magnetic properties of MnAs crystal are studied. The WIEN2k code which uses a full-potential LAPW program based on density functional theory with GGA is used for the calculations. At first, the total energy of a MnAs crystal in different lattices is calculated and the corresponding - diagram is drawn for two different structures of MnAs. The effect of pressuring this crystal is determined. The calculations confirm that, MnAs has the NiAs-type structure at ambient pressure but transforms into the zinc-blend structure of a specific pressure value. Also, the electric field gradient (EFG) and hyperfine field (HFF) at the nuclear site of Mn and As are calculated. Finally, the effect of pressure on EFG and HFF is studied.

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

Modern Physics Letters B ◽

10.1142/s0217984911027157 ◽

2011 ◽

Vol 25 (26) ◽

pp. 2079-2090 ◽

Cited By ~ 3

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.

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Fe-DOPED Ga12N12 CLUSTERS: ELECTRONIC AND MAGNETIC PROPERTIES

Modern Physics Letters B ◽

10.1142/s0217984913502229 ◽

2013 ◽

Vol 27 (30) ◽

pp. 1350222 ◽

Cited By ~ 3

Author(s):

PENGFEI LU ◽

CHENGJIE WU ◽

ZIXIANG CONG ◽

YILUAN LI ◽

XIANLONG ZHANG ◽

...

Keyword(s):

Magnetic Properties ◽

Magnetic Moment ◽

Density Functional ◽

Population Analysis ◽

Mulliken Population Analysis ◽

Mulliken Population ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

The Density Functional Theory ◽

Endohedral Doping

In this paper, we have investigated the structural, electronic and magnetic properties of Ga 12 N 12 cluster doped with monodoped and bidoped Fe atoms within the density functional theory (DFT). Substitutional, exohedral and endohedral doping are considered. It is observed that both monodoped and bidoped clusters tend to be in exohedral doping. Mulliken population analysis is performed to obtain the charge transfer and magnetic moment. The magnetic moment is mainly derived from 3d orbitals of Fe atom for all isomers, while the magnetic properties would rely on the Fe – Fe distance.

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Structural, electronic and magnetic properties of Fe, Co, Ni monatomic nanochains encapsulated in armchair LiF nanotubes

Materials Science-Poland ◽

10.1515/msp-2017-0045 ◽

2017 ◽

Vol 35 (2) ◽

pp. 283-290

Author(s):

B. Arghavani Nia ◽

R. Moradian ◽

M. Shahrokhi

Keyword(s):

Magnetic Properties ◽

Spin Polarization ◽

Magnetic Moment ◽

Density Functional ◽

Magnetic Nanostructures ◽

Spin Splitting ◽

Total Density ◽

Generalized Gradient ◽

Electronic And Magnetic Properties ◽

Atomic Chains

Abstract Structural, electronic and magnetic properties of transition metal TM (TM = Fe, Co and Ni) atomic chains wrapped in single walled LiF armchair nanotubes have been investigated by the first-principles calculations in the framework of the density functional theory. The generalized gradient approximation (GGA) with Hubbard repulsion potential and without Hubbard repulsion was employed to describe the exchange-correlation potential. It is found that all these TM chains @LiFNTs systems have negative formation energy so they are stable and exothermic. Total density of states and partial densities of states analyses show that the spin polarization and the magnetic moment of TM chains @LiFNTs(n,n) systems come mostly from the TM atom chains. All these nanocomposites are ferromagnetic (FM) and spin splitting between spin up and down is observed. The high magnetic moment and spin polarization of the TM chains @LiFNT(n,n) systems show that they can be used as magnetic nanostructures possessing potential current and future applications in permanent magnetism, magnetic recording, and spintronics.

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