Ab initio comparative study of the structural, elastic and electronic properties of antiperovskite cubic compounds

Cherrad, Djellal; Maouche, D.; Louail, L.; Maamache, M.

doi:10.1016/j.ssc.2010.01.014

Cited by 11 publications

(4 citation statements)

References 33 publications

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“…11 > > 12 (6) As can be seen from Table 1 and Table 2 that the bulk modulus and elastic constants that are obtained in this study confirm the Equations 5 and 6. The bulk and shear modulus in Table 3 suggest that SnNCa3 can resist volume change under pressure since bulk modulus (B) is higher than that of shear modulus (G).…”

Section: Snnca3supporting

confidence: 83%

“…These materials have the ability to extract waste heat and turn it into electricity which made them interesting for any industrial application [2]. Due to these thermoelectric and superconducting features, antiperovskite materials have been studied by many researchers [3][4][5][6][7][8][9][10][11][12][13][14]. A group of calcium nitrides (MNCa3 with M = P, As, Sb, Bi, Ge, Sn, Pb) were synthesised by Chern et al [5] and reported a change from cubic to orthorhombic structure for PNCa3 and AsNCa3 owing to small radius of P and As.…”

Section: Introductionmentioning

confidence: 99%

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A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

Al¹,

İyigör²

2018

SDÜ Fen Bil Enst Der

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Abstract:The structural, mechanical, electronic and phonon properties of antiperovskite SnNCa3 compound in the cubic phase were systematically investigated by means of the density functional theory. The computed lattice constants and bulk modulus are well in accordance with the literature. The mechanical stability of the compound was examined via obtained elastic constants. The results indicated that SnNCa3 antiperovskite compound is mechanically stable and brittle based on the Pugh`s criteria. The electronic band structure of the compound suggest that the material is metallic; the largest contribution to the conductivity are due to electrons of Sn-5p, N-2p and Ca-3d orbitals. In addition, phonon distribution curves and their corresponding density of states were obtained for the first time using the linear response approach by means of the density functional perturbation theory. The phonon properties investigation exhibited that SnNCa3 antiperovskite compound is dynamically stable.

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Section: Snnca3supporting

confidence: 83%

Section: Introductionmentioning

confidence: 99%

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

Al¹,

İyigör²

2018

SDÜ Fen Bil Enst Der

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“…Furthermore, the strong magnetostructural coupling also leads to unusual properties in the lattice, such as negative thermal expansion and zero thermal expansion behavior, where neither expansion nor contraction occurred over a certain range of temperature. , The variety of properties observed in APVs has also attracted strong theoretical attention. Fe 3 RhN was theoretically predicted to be stable on the basis of density functional calculations by von Appen and Dronskowski and was shortly after synthesized. , Bannikov and co-workers have performed calculations on the formation energies and elastic constants on some APVs, but there is no systematic study on a more complete set of APVs by considering other stability parameters. − …”

Section: Introductionmentioning

confidence: 99%

High-Throughput Screening of Magnetic Antiperovskites

et al. 2018

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Like perovskite materials, antiperovskites display many intriguing physical properties. In this work, we carried out high-throughput density functional theory calculations to evaluate the stability of magnetic antiperovskite compounds. We screened 630 cubic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi except noble gases and 4f rare-earth metals) in order to validate the experimentally known phases and to predict novel systems. Thermodynamical, mechanical, and dynamical stabilities are considered, which are obtained by evaluating the formation energy with convex hull, elastic constants, and phonon dispersion, respectively. Eleven antiperovskites so far not reported in the ICSD database fulfill all the already-mentioned stability criteria, suggesting that their synthesis as bulk phases is likely. A softening of the already-mentioned stability criteria results in more than 50 potentially new materials, where synthesis as thin film or in related structures may be possible. The chemical trends in the stability are analyzed on the basis of the crystal orbital Hamilton population.

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“…Because of those fascinating properties, antiperovskite materials have been taking great interest from many researchers [4][5][6][7][8][9][10][11][12][13][14][15]. The phase transitions of a couple of calcium nitrides ((MNCa3 with M = P, As, Sb, Bi, Ge, Sn, Pb) were studied by Chern et al [6] and seen a phase transition from cubic to orthorhombic for PNCa3 and AsNCa3 due to small radius of P and As.…”

Section: Introductionmentioning

confidence: 99%

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

İyigör

2019

Sakarya University Journal of Science

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A comprehensive study has been carried out in order to reveal physical properties of antiperovskite compound GeNCa3 in the cubic structure. This study presents extensive properties including mechanical, electronic, vibrational and thermodynamical by means of generalised gradient approximation approach within the density functional theory. The equilibrium lattice constant and bulk modulus of the compound are obtained via energy-volume data. The mechanical stability evaluation is conducted based on Born's criteria using elastic constants. Subsequently, electronic band structures and partial and total densities of states are computed for antiperovskite GeNCa3. The electronic band structure of the compound reveals a metallic character with highest contribution to the conductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtained by employing the linear response technique. The results indicate a dynamically stable compound. Finally, thermodynamic properties such as entropy and specific heat value and the results are presented.

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Ab initio comparative study of the structural, elastic and electronic properties of antiperovskite cubic compounds

Cited by 11 publications

References 33 publications

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

High-Throughput Screening of Magnetic Antiperovskites

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

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