Ab initio calculations of structural, elastic, and thermodynamic properties of HoX (X=N, O, S and Se)

Ameri, M.; Belkharroubi, Fadila; Ibrahim, Azmi; Al‐Douri, Y.; Bouhafs, B.; Boufadi, Fatima Zohra; Touia, Amina; Boudia, Keltouma; Mired, Fouzia

doi:10.1016/j.mssp.2014.03.042

Cited by 17 publications

(4 citation statements)

References 62 publications

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“…The formation energy of structure to the most stable phase combination created by the components at their respective compositions. The calculation of formation energy ΔH form per formula unit for HH XScGe (X = Na, Nd) is performed using the following formula: [ 53,54 ]

\begin{equation}\Delta {H}_{form} = \ E_{tot}^{XScGe} - \left( {E_{bulk}^X + \ E_{bulk}^{Sc} + \ E_{bulk}^{Ge}} \right)\end{equation}

…”

Section: Resultsmentioning

confidence: 99%

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Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Belkharroubi,

Belkilali,

Khelfaoui

et al. 2023

Cryst. Res. Technol.

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A comprehensive investigation is conducted on the electronic structure and magnetic properties of half‐Heusler NaScGe, which is doped with a rare earth element Nd with different concentrations. The Heusler Na1‐xNdxScGe (where x = 0, 0.25, 0.75, and 1) compounds are thoroughly investigated. The examination encompassed structural, elastic, magnetic, and electronic characteristics using the full potential linearized augmented plane wave (FP‐LAPW) method. Generalized gradient approximation (GGA) is used to calculate the structural parameters and electronic characteristics. The equilibrium lattice constant and band gap of half‐Heusler NaScGe are found to be in good accord with other data. The density of states (DOS) investigation has revealed a semiconductor behavior of half‐Heusler NaScGe and half‐metallic ferromagnetic properties of quaternary‐Heusler Na0.75Nd0.25ScGe, characterized by a moderate band gap in minority spin channel. In addition, the DOS analysis has shown that both ternary half‐Heusler NdScGe and QH Na0.25Nd0.75ScGe compounds have exhibited metallic ferromagnetic activity. The work has introduced a novel approach for producing half metals from the semiconductor half‐Heusler NaScGe. Quaternary‐Heusler Na0.75Nd0.25ScGe is identified as a promising material for applications spintronic.

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\begin{equation}\Delta {H}_{form} = \ E_{tot}^{XScGe} - \left( {E_{bulk}^X + \ E_{bulk}^{Sc} + \ E_{bulk}^{Ge}} \right)\end{equation}

…”

Section: Resultsmentioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Belkharroubi,

Belkilali,

Khelfaoui

et al. 2023

Cryst. Res. Technol.

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“…By calculating the total energy as a function of strain, the elastic constants (C 11 , C 12 , and C 44 ) are determined [14]. Based on the method developed by Mehl [15][16][17], by using the volume conserving tetragonal and orthorhombic strain, we can calculate the shear modulus (C 11 , C 12 ), and the elastic constant modulus C 44 , respectively.…”

Section: Elastic Propertiesmentioning

confidence: 99%

The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds - A Theoretical Investigation Using DFT Based FP-LMTO Approach

et al. 2019

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In this paper, we present the first principle calculation of the different properties of the full Heusler compounds Cd2LaB, Cd2PrB, and Cd2CeB. Our calculations are based on density functional theory, using the full potential muffin-tin linear orbital method implemented in the LmtART code. For the determination of the exchange and correlation potential, we used the local density approximation and local spin density approximation. The elastic constants are also calculated. The total magnetic moment of Cd2LaB, Cd2PrB, and Cd2CeB using local spin density approximation are 3.334, 3.482, and 3.473 µB at ambient pressure, respectively. We also present the thermal effects using the quasi-harmonic Debye model, in which the vibrations of the network are taken into account. The effects of temperature and pressure on structural parameters, heat capacity, entropy, coefficient of thermal expansion, and the Debye temperatures are determined for unbalanced Gibbs functions.

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“…Numerous iron oxides have been discovered, each with a unique set of properties. For example, FeO with a rock-salt structure having a short Fe–Fe distance could provide a rich scientific platform for theoretical studies and application-oriented spintronics research. − Fe 3 O 4 has a cubic inverse spinel structure that contains Fe 2+ and Fe 3+ ions and allows electrons to hop between them, resulting in a critical class of half-metallic materials, whereas Fe 2 O 3 is a polymorphic compound that further can exist in various crystal structures that have rich physical properties, including antiferromagnetic, ferrimagnetic, and multiferroic. , As illustrated in Figure , the broad range of the phases and structures, as well as extraordinary physical properties of iron oxide suggests that it could be utilized in a variety of applications, including for electronics, energy, and sensors. , …”

Section: Introductionmentioning

confidence: 99%

Crafting a Next-Generation Device Using Iron Oxide Thin Film: A Review

Amrillah

Abdullah

Sari

et al. 2021

Crystal Growth & Design

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Despite extensive research into novel materials, iron oxides remain fascinating and attract considerable attention because of their versatility, stability, ease of fabrication, low cost, natural abundance, and environmental friendliness. Because of their wealth of magnetic, optical, and electrical properties, iron oxides are particularly multifunctional materials that can be integrated into various devices. In this article, we will discuss the applications of iron oxide thin films in electronics (spintronics devices), energy (batteries and solar cells or photovoltaics), and sensors (gas, humidity, strain, biosensors, and so on). We begin with the most recent forms and fabrication methods for iron oxide thin film, as well as a fundamental understanding of the material. Additionally, the application constraints of these devices are discussed, and the challenges, solutions, and prospects for electronic devices based on iron oxide are outlined.

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Ab initio calculations of structural, elastic, and thermodynamic properties of HoX (X=N, O, S and Se)

Cited by 17 publications

References 62 publications

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

The Elastic, Electronic and Thermodynamic Properties of a New Cd Based Full Heusler Compounds - A Theoretical Investigation Using DFT Based FP-LMTO Approach

Crafting a Next-Generation Device Using Iron Oxide Thin Film: A Review

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