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

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.

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).

Synthesis process, magnetic and electronic properties of ferrite nanoparticle MnFe2O4

2018 ◽  
Vol 14 (4) ◽  
pp. 663-675
Author(s):  
R. Masrour ◽  
M. Ben Ali ◽  
H. El Moussaoui ◽  
Mohamed Hamedoun ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Synthesis Process ◽  
Physical Parameters ◽  
Full Potential ◽  
Theory Approach ◽  
Content Type ◽  
Electronic And Magnetic Properties ◽  
Ferrite Nanoparticle

Purpose The purpose of this paper is to synthesize the manganese ferrite nanoparticle MnFe2O4 and to investigate the structure, size and to study the electronic and the magnetic properties of MnFe2O4 nanoparticles. Design/methodology/approach The co-precipitation method is used to synthesize the MnFe2O4. The structure and size were investigated by X-ray diffraction. The superconducting quantum interference device is used to determine the some magnetic ground. From theoretical investigation point of view self-consistent ab initio calculations, based on density functional theory approach using full potential linear augmented plane wave method, were performed to investigate both electronic and magnetic properties of the MnFe2O4. The high temperatures series expansion (HTSE) is used to study the magnetic properties of MnFe2O4. Findings The saturation magnetization, the coercivity and the transition temperature varied between 21-43 emu/g, 20-50 Oe and 571-630 K, respectively, have been studied. The gap energy of MnFe2O4 has been deduced. The critical temperature and the critical exponent have been obtained using HTSEs. Originality/value In the present work, the authors study the electronic and magnetic properties of MnFe2O4. The results obtained by the experiment and by ab initio calculations were used in HTSE as input to deduce other physical parameters.

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

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.

Theoretical studies of the electronic structure and magnetic properties of aluminum-rich intermetallic alloy Al13Fe4

2018 ◽  
Vol 32 (16) ◽  
pp. 1850201
Author(s):  
Israr Ullah ◽  
Shahid Mehmood ◽  
Zahid Ali ◽  
Gul Rehman ◽  
Imad Khan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Structural Parameters ◽  
Plane Waves ◽  
Intermetallic Alloy ◽  
Full Potential ◽  
Coordination Numbers ◽  
Electronic And Magnetic Properties ◽  
Frame Work ◽  
Reported Data

In this paper, structural, electronic and magnetic properties of the aluminum-rich intermetallic alloy Al[Formula: see text]Fe4 are investigated using full potential linearized augmented plane waves (FPLAPW) approach in the frame work of density functional theory (DFT). The calculated structural parameters are consistent with the experimentally reported data. In this alloy, Fe atoms possess different coordination numbers with Al atoms, i.e., Fe(1) and Fe(2) have the same coordination number 5, whereas Fe(3), Fe(4) and Fe(5) have 4, 7 and 9 coordination numbers, respectively. The compound is found metallic and ferromagnetic in nature. Post-DFT (BoltzTraP code) calculations confirm the ferromagnetic and anisotropic behavior. The Fe(5) atom plays a central role in the electronic and magnetic properties of the alloy due to the large coordination with Al atom as compared to the rest Fe atoms.

Structural, Electronic and Magnetic Properties of CaSe Doped with 3d (V, Cr and Mn)

SPIN ◽  
2021 ◽  
Author(s):  
Youcef Daoudi ◽  
Hadj Moulay Ahmed Mazouz ◽  
Brahim Lagoun ◽  
Ali Benghia
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Magnetic Moments ◽  
Plane Waves ◽  
Double Exchange ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Magnetic Properties

We report first-principles investigation on structural, electronic and magnetic properties of 3d transition metal element-doped rock-salt calcium selenide Ca[Formula: see text]TMxSe (TM = V, Cr and Mn) at concentrations [Formula: see text] = 0.0625, 0.125 and 0.25. We performed the calculations in the framework of the density functional theory (DFT) using the full-potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method within the Wu–Cohen generalized gradient approximation (WC-GGA) for the structural optimization and the Tran–Blaha modified Becke–Johnson (TBmBJ) potential for the electronic and the magnetic properties. The computed spin-polarized band structures and densities of states show that Ca[Formula: see text]CrxSe compounds at all studied concentrations are half-metallic ferromagnets with a complete spin polarization of 100% at Fermi-level while the Ca[Formula: see text]VxSe and Ca[Formula: see text]MnxSe are ferromagnetic semiconductors. The total magnetic moments for Ca[Formula: see text]VxSe, Ca[Formula: see text]CrxSe, and Ca[Formula: see text]MnxSe show the integer values of 3[Formula: see text][Formula: see text], 4[Formula: see text][Formula: see text], and 5[Formula: see text][Formula: see text], respectively, with a major contribution of transition metal elements (TM) in the total magnetization. Also, we reported the calculated exchange constants [Formula: see text] and [Formula: see text] and the band edge spin splitting of the valence ([Formula: see text]) and conduction ([Formula: see text]) bands. The ferromagnetism of these compounds is due to the super-exchange and the double-exchange mechanisms in addition to the strong p–d exchange interaction. Therefore, the predicted results indicate that the diluted Ca[Formula: see text]TMxSe (TM = V, Cr, Mn) compounds are suitable candidates for a possible application in the field of spintronic technology.

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

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.

Structural, electronic, and magnetic properties of CrMnX (X = Ge, Se, Si, and Sn) compounds

2020 ◽  
Vol 98 (3) ◽  
pp. 291-296 ◽  
Author(s):  
Shabbir Ahmed ◽  
M. Shakil ◽  
Muhammad Zafar ◽  
M.A. Choudhary ◽  
T. Iqbal
Keyword(s):  
Magnetic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Magnetic Moments ◽  
Compositional Variation ◽  
Band Structure Calculation ◽  
Full Potential ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

We have studied the structural, electronic, and magnetic properties of CrMnX (X = Ge, Se, Si, and Sn) compounds. The first principles band structure calculation within the framework of density functional theory was used to explore these properties. The full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k software package has been used. We investigated the effect of compositional variation on lattice constants, bulk modulus, electronic, and magnetic properties. CrMnSi has the largest while CrMnSe has the smallest bulk modulus among the studied compounds. Our calculated electronic and magnetic properties for CrMnX (X = Ge, Se, Si, and Sn) compounds show that CrMnGe, CrMnSe, and CrMnSi are half-metallic materials with integer magnetic moments while CrMnSn has metallic behavior. These compounds are fascinating for spintronic devices due to their half-metallic properties.

scholarly journals Structural, elastic, electronic and magnetic properties of quaternary Heusler alloy Cu2MnSi1-xAlx (x = 0 - 1): First-principles study

2018 ◽  
Vol 64 (2) ◽  
pp. 135 ◽  
Author(s):  
Boucif Benichou ◽  
Zakia Nabi ◽  
Badra Bouabdallah ◽  
Halima Bouchenafa
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Theoretical Data ◽  
Quaternary Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Metallic Compounds

We investigate the structural, elastic, electronic and magnetic properties of the Heusler compounds Cu2MnSi, Cu2MnAl and Cu2MnSi1-xAlx quaternary alloys, using the full-potential linear-augmented plane-wave method (FP-LAPW) in the framework of the density functional theory (DFT) using the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Our results provide predictions for the quaternary alloy Cu2MnSi1-xAlx            (x = 0.125, 0.25, 0.375, 0.5) in which no experimental or theoretical data are currently available. We calculate the ground state’s properties of Cu2MnSi1-xAlx alloys for both nonmagnetic and ferromagnetic configurations, which lead to ferromagnetic and metallic compounds. Also, the calculations of the elastic constants and the elastic moduli parameters show that these quaternary Heusler alloys are ductile and anisotropic.

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

2021 ◽  
Vol 1 (2) ◽  
pp. 1-8
Author(s):  
Chibueze T. C ◽  
Raji A. T ◽  
Ezema F. I
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Mechanical Stability ◽  
Ambient Pressure ◽  
Functional Materials ◽  
Hexagonal Structure ◽  
Stable Phase ◽  
Material Research ◽  
Electronic And Magnetic Properties

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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