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.

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.

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

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.

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).

First-Principles Study of the New Half-Metallic Ferromagnetic Quaternary-Heusler Alloys NaXNO (X=Ca, Sr, Ba)

SPIN ◽  
2020 ◽  
Vol 10 (03) ◽  
pp. 2050022 ◽  
Author(s):  
K. Belkacem ◽  
Y. Zaoui ◽  
S. Amari ◽  
L. Beldi ◽  
B. Bouhafs
Keyword(s):  
Magnetic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Heusler Alloys ◽  
Exchange Potential ◽  
Energy Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Half Metallic

The first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method were employed to investigate the structural, elastic, electronic and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. The generalized gradient approximation (GGA) as parameterized by Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson exchange potential were used. As far as we know, we present our results which for the first time quantitatively account for the electronic structures and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. From the total energy calculation using three possible atomic configurations ([Formula: see text], [Formula: see text] and [Formula: see text]), it is found that the Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys are more stable in the ferromagnetic [Formula: see text]-phase. From our estimated elastic constants [Formula: see text], it is found that all the considered Heusler alloys are mechanically stable in the [Formula: see text]-phase. We have also investigated the robustness of the half-metallicity with respect to the variation of lattice constants in these alloys. We have found that these alloys are half-metallic ferromagnets (HMFs) with a magnetic moment of 2[Formula: see text][Formula: see text] per formula unit at their equilibrium volumes. The spin-polarized electronic band structure and density of states of these quaternary half-Heusler alloys calculated by GGA (mBJ-GGA) show that the minority spin channels have metallic nature and the majority spin channels have a semiconductor character with half-metallic gaps of 0.49[Formula: see text]eV (2.17[Formula: see text]eV), 0.72[Formula: see text]eV (2.28[Formula: see text]eV) and 0.96[Formula: see text]eV (2.22[Formula: see text]eV) for NaCaNO, NaSrNO and NaBaNO quaternary half-Heusler alloys, respectively. Analysis of the density of states and the spin charge density of these quaternary alloys indicates that their magnetic moments mainly originate from the strong spin-polarization of 2[Formula: see text] states of N atoms and O atoms.

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.

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).

Theoretical Studies of the Structural, Electronic and Magnetic Properties of the CoFeCeZ (Z = P, As and Sb) Quaternary Heusler Alloys

SPIN ◽  
2019 ◽  
Vol 10 (01) ◽  
pp. 2050002 ◽  
Author(s):  
F. N. Gharbi ◽  
I. E. Rabah ◽  
M. Rabah ◽  
H. Rached ◽  
D. Rached ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Heusler Alloys ◽  
Ferromagnetic Phase ◽  
Full Potential ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Lmto Method ◽  
High Magnetic Moment

In this paper, we investigate the structural, electronic and magnetic properties of CoFeCrZ ([Formula: see text], As,Sb) quaternary Heusler alloy, using the first-principles full potential linear muffin-tin orbital (FP-LMTO) method within the spin gradient generalized approximation (GGA) for the exchange and correlation potential. Our results demonstrate that in ferromagnetic phase, the all alloys CoFeCrZ are stable in type-1 configuration and are half-metallic ferromagnets (HMF) with gaps of 0.99[Formula: see text]eV, 0.57[Formula: see text]eV and 0.70[Formula: see text]Ev, respectively. The obtained negative formation energy shows that CoFeCrZ alloys have strong structural stability. The calculated total magnetic moment, [Formula: see text] for all alloys exhibit Slater-Pauling rule, [Formula: see text]. At zero pressure, the three alloys shown 100% spin-polarization at Fermi–level [Formula: see text] with high Curie temperatures [Formula: see text]. Our calculation indicate also that the half-metallicity and high magnetic moment of CoFeCrP, CoFeCrAs and CoFeCrSb are robust against the lattice compression (up to 7.80%, 5.40% and 11%, respectively). On the basis of these results, it is suggested that the CoFeCrZ Heusler could be suitable for spintronics devices applications.

Tuning the electronic and magnetic properties of Mn-doped graphene by gas adsorption and effect of external electric field: First-principles study

2019 ◽  
Vol 33 (16) ◽  
pp. 1950166
Author(s):  
Huan Ma ◽  
Ling Ma ◽  
Liang-Cai Ma
Keyword(s):  
Magnetic Properties ◽  
Electric Field ◽  
External Electric Field ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Mn Doped

The effect of gas molecule (H2CO, NO, NO2, O2 and SO2) adsorption on the electronic and magnetic properties of Mn-doped graphene (MnG) is investigated by first-principles calculations in the framework of density functional theory (DFT). Our study reveals that after H2CO, NO, NO2 and SO2 adsorption, MnG transforms from half-metal to semiconductor, and this transformation indicates that MnG’s conductivity is changed significantly. Meanwhile, O2 adsorption has no influence on MnG’s original electronic property. Therefore, the substrate of MnG is highly sensitive to H2CO, NO, NO2 and SO2. The reconfiguration of electron distribution caused by gas adsorption dramatically alters the spin polarization distribution of the combined system, that is, NO2 and H2CO adsorption leads to local spin polarization, whereas O2, NO and SO2 adsorption result in complete spin polarization. In addition, the external electric field (E-field) is varied from −0.50 V/Å to +0.50 V/Å then applied to the adsorption system. A strong interaction is observed between gas and MnG with a positive E-field as reflected in the enhancement of adsorption energy. The interaction is obviously weakened by introducing the E-field in the negative direction. Hence, the adsorption strength and sensitivity of gas on MnG can be effectively tuned by the E-field. The results can serve as useful references for the design of graphene-based gas sensor.

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

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)

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.

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