Investigations of the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds

Hussain, Moaid K.

doi:10.1007/s00339-018-1760-9

Cited by 16 publications

(2 citation statements)

References 28 publications

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“…Casper et al (2009) stated that in LiGaGe half-Heusler compound, GaGe hexagonal layers can become semiconductor depending on the degree of shrinkage. Hussain (Hussain, 2018) analyzed the magnetic and electronic properties of newly (001) surfaced LiCrSe and LiCrS half-Heusler crystals using density functional theory. Telfah et al (2021) declared the electronic structures, magnetic and thermoelectric properties of KCrS, KCrSe and KCrTe half-Heusler crystals.…”

Section: Introductionmentioning

confidence: 99%

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

GÜLEBAĞLAN

2022

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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The structural, electronic, optic, elastic and dynamic features of LiAgSe half-Heusler structure are studied by using first principle calculations. LiAgSe half-Heusler compound is examined with the Generalized Gradient Approximation using the Density Functional Theory. The Quantum Espresso simulation program is preferred to investigate its structural, electronic and dynamic features. The ABINIT simulation program is preferred to investigate its elastic and optic properties. The electronic band structure graph of the LiAgSe crystal formed as a result of the calculation shows that this crystal has a semi-metallic structure. Optic properties such as, complex dielectric constant, extinction coefficient, reflectivity, for the volume of LiAgSe are calculated and plotted. In this study, elastic constants, Poisson's ratio and Debye Temperature values of LiAgSe half-Heusler crystal are determined. Apart from these, phonon dispersion curve graph is obtained. It has been calculated that the LiAgSe half-Heusler crystal is not dynamically stable in the ground state. However, when applied a pressure under nearly 16.396 GPa the crystal becomes stable.

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Section: Introductionmentioning

confidence: 99%

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

GÜLEBAĞLAN

2022

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…In this article, we investigate the electronic, magnetic, structural, mixing, and vibrational properties of 90 XY Z HH alloys (X = Li, Na, K, Rb, Cs; Y = V, Nb, Ta; Z = Si, Ge, Sn, S, Se, Te) with first-principles methods based on density functional theory (DFT). Our selection of materials has been motivated by recent encouraging results reported by other authors for some similar systems [12,24,25]. We introduce a simple HH spin Heisenberg model fitted to FM and AFM DFT energies that allows for fast and systematic monitoring of the magnetization as a function of temperature.…”

Section: Introductionmentioning

confidence: 99%

First-principles prediction of magnetically ordered half-metals above room temperature

Sattar

Ahmad

Hussain

et al. 2019

Journal of Materiomics

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Half-metallicity (HM) offers great potential for engineering spintronic applications, yet only few magnetic materials present metallicity in just one spin channel. In addition, most HM systems become magnetically disordered at temperatures well below ambient conditions, which further hinders the development of spin-based electronic devices. Here, we use first-principles methods based on density functional theory (DFT) to investigate the electronic, magnetic, structural, mixing, and vibrational properties of 90 XY Z half-Heusler (HH) alloys (X = Li, Na, K, Rb, Cs; Y = V, Nb, Ta; Z = Si, Ge, Sn, S, Se, Te). We disclose a total of 28 new HH compounds that are ferromagnetic, vibrationally stable, and HM, with semiconductor band gaps in the range of 1-4 eV and HM band gaps of 0.2-0.8 eV. By performing Monte Carlo simulations of a spin Heisenberg model fitted to DFT energies, we estimate the Curie temperature, TC, of each HM compound. We find that 17 HH HM remain magnetically ordered at and above room temperature, namely, 300 ≤ TC ≤ 450 K, with total magnetic moments of 2 and 4 µB. A further materials sieve based on zero-temperature mixing energies let us to conclude 5 overall promising ferromagnetic HH HM at and above room temperature: NaVSi, RbVTe, CsVS, CsVSe, and RbNbTe. We also predict 2 ferromagnetic materials that are semiconductor and magnetically ordered at ambient conditions: LiVSi and LiVGe. arXiv:1812.04813v1 [cond-mat.mtrl-sci]

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A new half-metallic structure of the RbO and TaO2 termination in the cubic perovskite RbTaO3: for spintronics and optoelectronic applications

Hussain,

Paudel,

Syrotyuk

2024

J Mater Sci

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Investigations of the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds

Cited by 16 publications

References 28 publications

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

Insights into the Prediction Structural, Electronic, Optic, Elastic, and Phonon Properties of Half-Heusler Compound LiAgSe via Density Functional Theory

First-principles prediction of magnetically ordered half-metals above room temperature

A new half-metallic structure of the RbO and TaO2 termination in the cubic perovskite RbTaO3: for spintronics and optoelectronic applications

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