DFT and post-DFT studies of metallic MXY3-type compounds for low temperature TE applications

Bilal, Muhammad; Saifullah, Md.; Ahmad, Iftikhar; Jalali-Asadabadi, S.; Ahmad, Rashid; Shafiq, M.

doi:10.1016/j.ssc.2016.05.012

Cited by 5 publications

(2 citation statements)

References 21 publications

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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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Section: Introductionmentioning

confidence: 99%

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

İyigör

2019

Sakarya University Journal of Science

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“…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%

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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