scholarly journals First principles calculations for electronic, optical and magnetic properties of full heusler compounds

2020 ◽  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Magnetic Moment ◽  
Magnetic Moments ◽  
Potential Method ◽  
Full Potential ◽  
Metallic Behavior ◽  
Optical Phenomenon ◽  
Minority Spin ◽  
Optical And Magnetic Properties

For the investigation of structural, electronic, optical and magnetic properties of Co2CrZ (Z= In, Sb, Sn) compounds, we have used two different methods. One is based on full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k and second is pseudo potential method as implemented in Atomistic Tool Kit-Virtual NanoLab (ATK-VNL). These compounds show zero band gap in their majority-spin and minority-spin representing metallic behavior except the compound Co2CrSb, which is showing the band gap 0.54 eV in their minority-spin near the Fermi level and viewing 100% spin polarization; which is implemented in WIEN2k code. Further, the compound Co2CrSb has been found to be perfectly half-metallic ferromagnetic (HMF). However, above mentioned compounds shows zero band gap in ATK-VNL code. Calculations performed using WIEN2k code shows the magnetic moment of these compounds Co2CrZ (Z= In, Sb, Sn) 3.11, 5.00 and 4.00µB respectively. However, the respective magnetic moment of these compounds is found to be 3.14, 5.05 and 4.12µB in ATK-VNL code. Calculated magnetic moments have good agreement with the Slater-Pauling behavior. Optical properties play an important role to understand the nature of material for optical phenomenon and optoelectronics devices. Value of absorption coefficient and optical conductivity of Co2CrSb is greatest than other two compounds. From the absorption and reflection spectra relation, observations indicate that absorption and reflectivity are inversely proportional to each other.

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.

Structural Stability, Electronic and Magnetic Properties of (Ni1−xCox)2MnSn Quaternary Heusler Alloys

SPIN ◽  
2017 ◽  
Vol 07 (04) ◽  
pp. 1750010 ◽  
Author(s):  
L. Seddik ◽  
S. Amari ◽  
K. O. Obodo ◽  
L. Beldi ◽  
H. I. Faraoun ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Calculated Equilibrium

In this study, we present the calculated structural, electronic and magnetic properties of mixed Heusler alloys (Ni[Formula: see text]Co[Formula: see text]MnSn. Using ab initio calculations with the full-potential augmented plane-wave method (FP-LAPW), we evaluated the various possible configurations of Ni and Co sites in the (Ni[Formula: see text]Co[Formula: see text]MnSn crystallographic lattice. The lowest energy configuration is determined based on energetic considerations. The calculated equilibrium lattice parameters and magnetic moments are in a reasonable agreement with available experimental data. Of interest, we found that the change of total magnetic moment can be interpreted as a linear variation of the magnetic moment of manganese and cobalt atoms.

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

2021 ◽  
Vol 93 (4) ◽  
pp. 40401
Author(s):  
Abdellah Sellam ◽  
El Kebir Hlil ◽  
Rodolphe Heyd ◽  
Abdelaziz Koumina
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
Magnetic Moments ◽  
Structure Optimization ◽  
Crystallographic Structure ◽  
Ni Doping ◽  
Potential Approximation ◽  
Metallic Behavior ◽  
Electronic And Magnetic Properties ◽  
Forms Of Carbon

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

Ferrimagnetic Half-Metallicity of the New Quaternary Heusler Alloy CoCrScIn: FP-LAPW Method

SPIN ◽  
2021 ◽  
Vol 11 (02) ◽  
pp. 2150017
Author(s):  
Halima Hamada ◽  
Keltouma Boudia ◽  
Friha Khelfaoui ◽  
Kadda Amara ◽  
Toufik Nouri ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Structural Parameters ◽  
Magnetic Transition ◽  
Plane Waves ◽  
Full Potential ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Magnetic Transition Temperature ◽  
Half Metallic

The structural, electronic, elastic and magnetic properties of CoCrScIn were investigated using first principle calculations with applying the full-potential linearized augmented plane waves (FP-LAPW) method, based totally on the density functional theory (DFT). After evaluating the results, the calculated structural parameters reveal that CoCrScIn compound is stable in its ferrimagnetic configuration of the type-III structure. The mechanical properties show its brittle and stiffer behavior. The formation energy value showed that CoCrScIn can be experimentally synthesized. Additionally, the obtained band structures and density of states (DOS) reflect the half-metallic behavior of CoCrScIn, with an indirect bandgap of 0.43[Formula: see text]eV. The total magnetic moment of 3[Formula: see text][Formula: see text] and half-metallic ferrimagnetic state are maintained in the range 5.73–6,79 Å. The magnetic moment especially issues from the Cr-[Formula: see text] and Co-[Formula: see text] spin-polarizations. Furthermore, the calculations of Curie temperature reveal that CoCrScIn has high magnetic transition temperature of 836.7[Formula: see text]K.

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

SPIN ◽  
2020 ◽  
Vol 10 (02) ◽  
pp. 2050013 ◽  
Author(s):  
Amina Aiche ◽  
Abdelkader Tadjer ◽  
Hadj Moulay Ahmed Mazouz ◽  
Bendouma Doumi ◽  
Houari Khachai
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Double Exchange ◽  
Ferromagnetic State ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic

The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

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.

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.

Electronic and Magnetic Properties of Ternary Stannides RERhSn (RE = Tb, Dy and Ho)

2011 ◽  
Vol 170 ◽  
pp. 74-77 ◽  
Author(s):  
Kazimierz Łątka ◽  
Jacek Gurgul ◽  
Andrzej W. Pacyna ◽  
Rainer Pöttgen
Keyword(s):  
Magnetic Properties ◽  
Electric Field ◽  
Magnetic Moment ◽  
Magnetic Moments ◽  
Magnetic Studies ◽  
Crystalline Electric Field ◽  
Electric Field Effects ◽  
Electronic And Magnetic Properties ◽  
Field Effects

The results of magnetic studies and Mössbauer investigations made with 119Sn source are reviewed for the series of RERhSn (RE = Tb, Dy and Ho) compounds crystallizing in the same hexagonal ZrNiAl-type of structure. The role of crystalline electric field effects in the establishing of magnetic moment orientations observed in these compounds and their influence on the observed magnitudes of magnetic moments are discussed.

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.

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