Predicting the elastic, phonon and thermodynamic properties of cubic HfNiX (X = Ge and Sn) Half Heulser alloys: a DFT study

Adetunji, B.I.; Adebambo, Paul O.; Bamgbose, M.K.; Musari, A. A.; Adebayo, G.A.

doi:10.1140/epjb/e2019-100305-3

Cited by 16 publications

(3 citation statements)

References 39 publications

(45 reference statements)

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“…The structural and electronic properties of some alloys among this set were already investigated in the literature. Adetunji et al [53] reported some properties of the cubic HfNiGe phase, i.e., a of 5.861 Å, B of 143.1 GPa, and E g of 0.61 eV. These three values are very close to our predictions and are consistent with the RMSE of the related SVR models.…”

Section: Resultssupporting

confidence: 90%

Machine Learning-Based Predictions for Half-Heusler Phases

Bilińska,

Winiarski

2023

Inorganics

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Machine learning models (Support Vector Regression) were applied for predictions of several targets for 18-electron half-Heusler phases: a lattice parameter, a bulk modulus, a band gap, and a lattice thermal conductivity. The training subset, which consisted of 47 stable phases, was studied with the use of Density Functional Theory calculations with two Exchange-Correlation Functionals employed (GGA, MBJGGA). The predictors for machine learning models were defined among the basic properties of the elements. The most optimal combinations of predictors for each target were proposed and discussed. Root Mean Squared Errors obtained for the best combinations of predictors for the particular targets are as follows: 0.1 Å (lattice parameters), 11–12 GPa (bulk modulus), 0.22 eV (band gaps, GGA and MBJGGA), and 9–9.5 W/mK (lattice thermal conductivity). The final results of the predictions for a large set of 74 semiconducting half-Heusler compounds were disclosed and compared to the available literature and experimental data. The findings presented in this work encourage further studies with the use of combined machine learning and ab initio calculations.

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Section: Resultssupporting

confidence: 90%

Machine Learning-Based Predictions for Half-Heusler Phases

Bilińska,

Winiarski

2023

Inorganics

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“…The expansion of monotonous rapid expansion of the compounds takes place at temperatures significantly below Θ D , and at temperatures above Θ D , the compounds exhibit strong harmonicity. ScNiSb remains competitive and relevant compared with some pristine half Heusler semiconductors reported in the literature [46][47][48][49].…”

Section: Propertiesmentioning

confidence: 89%

Quasi-harmonic approximation of lattice dynamics and thermodynamic properties of half Heusler ScXSb (x = Ni, Pd, Pt) from first principles

Osafile¹,

Judith²

2020

J. Phys.: Condens. Matter

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We report the lattice dynamics and thermodynamic properties of ScXSb (X = Ni, Pd, Pt) half Heusler compounds. Calculations for the structural and electronic properties were performed based on the Perdew-Burke-Ernzerhof-generalized gradient approximation density functional theory. We used the linear response density functional perturbation theory for computations addressing the elastic property, lattice dynamics, and thermodynamic properties. Results for the equilibrium lattice parameter are in reasonable agreement with reports in the existing literature. The electronic band structure behavior and bandgap agree with relevant results in research. The elastic parameters and phonon dispersions establish the mechanical stability of the compounds. Deductions from the tone of the mode-Grüneisen parameter, specific heat capacity at constant pressure and volume, and thermal expansion favor ScNiSb as the most promising material for thermal conductivity at high temperatures in the three compounds studied. The three compounds obey the Dulong-Petit law at high temperatures. Results for the Dulong-Petit limit is consistent with expectations for solid materials at high temperatures.

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“…These studies enable us to identify the various fields in which they can be used. We have discovered that these materials have important properties that can be used in diverse technologies and industrial domains as in: optics, semiconductor, spintronic applications, solar cells, optoelectronic devices and thermoelectrics [1][2][3][4][5][6][7]. Half Heusler materials are an interesting category of ternary intermetallic materials having a general formula XYZ.…”

Section: Introductionmentioning

confidence: 99%

First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds

Djamel-Eddine

BENCHERIF²,

BENSAID³

2022

Rev. Mex. Fís.

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We have investigated the half Heusler compounds MNiBi (M=Sc, Y), using the framework of density functional theory DFT within the full potential linearized augmented plane wave (FP-LAPW) method and studied the structural, electronic, optical and elastic properties. The structural properties are predicted using the Generalized Gradient Approximation GGA and Local Density Approximation LDA, the calculations reveal that Lattice constants and other structural parameter are better matched in GGA approximation with experimental and theoretical result than LDA approximation. The calculated band structure and the density of states (DOS) with GGA, LDA and Tran and Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation potentials, indicates a semiconducting nature with indirect narrow band gaps for both compounds ScNiBi and YNiBi, it shown from result that using (TB-mBJ) functionals is much more successful than the LDA and GGA approach in estimating bandgaps for our half Heusler ScNiBi and YNiBi. Optical properties of the compounds under investigation are also reported in this paper, high absorptivity are observed in the visible and ultraviolet region. The bulk modulus, shear modulus, young’s modulus, and other elastic constants are computed to discuss their elastic properties.

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Predicting the elastic, phonon and thermodynamic properties of cubic HfNiX (X = Ge and Sn) Half Heulser alloys: a DFT study

Cited by 16 publications

References 39 publications

Machine Learning-Based Predictions for Half-Heusler Phases

Machine Learning-Based Predictions for Half-Heusler Phases

Quasi-harmonic approximation of lattice dynamics and thermodynamic properties of half Heusler ScXSb (x = Ni, Pd, Pt) from first principles

First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds

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