First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds

Sajjad, Muhammad; Alay-e-Abbas, Syed Muhammad; Zhang, H.X.; Noor, N.A.; Saeed, Yasir; Shakir, Imran; Shaukat, A.

doi:10.1016/j.jmmm.2015.04.065

Cited by 22 publications

(15 citation statements)

References 48 publications

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“…The investigation of elastic constants helps for the determination of the relationship between mechanical and dynamic characteristics of a crystal structure . In particular, these constants provide important information regarding elasticity, stiffness, stability, and nature of the operating forces in solids . The lacking data in the literature about elastic constants under compression for MgCa intermetallic compound have prompted us to compute them in this work.…”

Section: Resultsmentioning

confidence: 99%

“…For the aggregate polycrystalline materials, the Young modulus E is expressed as a function of the bulk modulus B and the isotropic shear modulus G as follows: E = 9 BG/ (3 B + G ) . In the Voigt–Reuss–Hill approximation, the isotropic shear modulus G is expressed as G = ( G V + G R )/2, where G V is the Voigt modulus and G R is the Reuss modulus, which are given by the following formulae

G_{normalV} = (C_{11} - C_{12} + C_{44}) / 5

5 / G_{normalR} = (4 / (C_{11} - C_{12})) + (3 / C_{44})

…”

Section: Resultsmentioning

confidence: 99%

“…The investigation of elastic constants helps for the determination of the relationship between mechanical and dynamic characteristics of a crystal structure. [31][32][33][34][35] In particular, these constants Groh et al [1] , modified embedded-atom method; b) Zhou and Gong [8] , DFT-PAW method within GGA approach.…”

Section: Elastic Constants and Some Of Their Related Quantitiesmentioning

confidence: 99%

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High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

Daoud

Bouarissa

Benmakhlouf

et al. 2020

Physica Status Solidi (b)

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Structural parameters, elastic constants, and their related properties of MgCa with a cubic CsCl‐type structure under high pressure up to 16 GPa are investigated using the pseudopotential plane‐wave approach in the framework of the density functional theory as implemented in the CASTEP code. The results indicate that MgCa possesses a brittle nature below 1.4 GPa and begins to be prone to ductility when the pressure goes beyond this value. The tetragonal shear parameter is found to vanish at around 7 GPa. The analyses of the anisotropy factors show that MgCa is highly anisotropic. The magnitude of the anisotropy increases monotonically with applied pressure. The single crystal azimuthal anisotropy for longitudinal and transverse waves is determined. The variation of the longitudinal and shear‐wave velocities with the direction of propagation is estimated at 0 and 16 GPa pressure. The Cauchy condition is found to be strongly violated, reflecting the important contribution from the noncentral many‐body forces in the crystal. In addition, the specific heat capacity CV and the entropy S at elevated temperatures up to 600 K are studied. At zero‐pressure and T = 300 K, our calculation yields values of CV ≈ 47.31 J mol−1 K−1 and S ≈ 66.06 J mol−1 K−1.

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Section: Resultsmentioning

confidence: 99%

G_{normalV} = (C_{11} - C_{12} + C_{44}) / 5

5 / G_{normalR} = (4 / (C_{11} - C_{12})) + (3 / C_{44})

…”

Section: Resultsmentioning

confidence: 99%

Section: Elastic Constants and Some Of Their Related Quantitiesmentioning

confidence: 99%

See 1 more Smart Citation

High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

Daoud

Bouarissa

Benmakhlouf

et al. 2020

Physica Status Solidi (b)

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“…Recently, III-V semiconducting compounds have attracted increasing interest because of its several advantages; they are technologically important materials for numerous electronic and optoelectronic applications such as short-wave light emitting diodes, optical detectors, and high-frequency optoelectronic devices [1,2]. Among these compounds, the aluminium nitride (AlN) that has the wurtzite (B4) structure under normal conditions [3,4].…”

Section: Introductionmentioning

confidence: 99%

Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN

Daoud¹

2019

Semicond. phys. quantum electr. optoelectron

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Based on some empirical formulas and some data reported in the literature, this contribution aims to study the correlation between several physical properties of cubic zincblende aluminium nitride (c-AlN) semiconducting material. So, we report an empirical prediction at room temperature of the Debye temperature, Debye frequency, melting temperature, thermal conductivity, Vickers hardness, and sound velocity of c-AlN. Our calculated results are compared with other data of the literature; they are in very good agreement with other data previously published. At room temperature, the Debye temperature was found at around 978.84 K, the thermal conductivity is 3.82 W⋅cm-1 ⋅K-1 , while the melting temperature is around 2967.4 K, respectively. The deviations of the Debye temperature and melting temperature between our obtained values and the theoretical ones of the literature are less than 0.92% and 1.1%, respectively. Our findings on the different quantities of the zinc-blende phase have been compared to those of the hexagonal wurtzite phase. In general, no significant differences in the different quantities values between zinc-blende and wurtzite phases of AlN compound have been observed.

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“…Extensive theoretical studies have been discussed this phenomenon in III-V DMSs and investigate their half-metallic ferromagnetic behaviour. They conclude that III-V DMSs are from the better candidates of spintronic applications [22][23][24][25][26][27][28][29][30][31][32][33][34][35] InP and BP crystallized in a face-centred cubic at zincblend structure with space group of F 43m and coordinate in tetrahedral symmetry. Their lattice parameters are 5.868 and 4.538Å, respectively, for InP and BP.…”

Section: Introductionmentioning

confidence: 99%

First-Principle Study of Electronic and Half-Metallic Ferromagnetic Properties of Vanadium (V)-Doped Cubic BP and InP

Boutaleb¹,

Doumi²,

Mokaddem³

et al. 2017

J Supercond Nov Magn

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In this study, we use the first-principle calculations of density functional theory with gradient generalized approximation of Wu-Cohen to investigate the doping effect of vanadium impurity on structural, electronic and magnetic properties of In 1−x V x P and B 1−x V x P alloys at various concentrations x = 0.0625, 0.125 and 0.25. Owing to the metallic nature of majority spin and semiconducting minority spin, the In 1−x V x P compounds exhibit a halfmetallic character with total magnetic moments of 2 μ B , while the B 1−x V x P has metallic nature for all concentrations. The results of exchange parameters revealed that exchange coupling between vanadium atoms and the conduction band is ferromagnetic, confirming the magnetic feature of In 1−x V x P and B 1−x V x P. From our findings, we have predicted that the In 1−x V x P alloys seem to be potential materials for spintronics.

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First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds

Cited by 22 publications

References 48 publications

High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

Empirical prediction of thermal properties, microhardness and sound velocity of cubic zinc-blende AlN

First-Principle Study of Electronic and Half-Metallic Ferromagnetic Properties of Vanadium (V)-Doped Cubic BP and InP

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