Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

Iqbal, Rashid; Bilal, Muhammad; Jalali-Asadabadi, S.; Aliabad, H. A. Rahnamaye; Ahmad, Iftikhar

doi:10.1142/s0217979218500042

Cited by 10 publications

(4 citation statements)

References 46 publications

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“…The ScM (M = Cu, Ag, Au) intermetallic compounds (IMCs) crystallize in the simple cubic structure (space group no 221), that Sc and M atoms are located at (0.5, 0.5, 0.5) and (0.0, 0.0, 0.0), respectively, as shown in gure 2(a). Over the past decade, various studies on the mechanical, thermodynamic and chemical properties of these compounds have been carried out [40][41][42]. The lattice constants of these compounds are calculated.…”

Section: Resultsmentioning

confidence: 99%

Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Yalameha

Nourbakhsh

2020

J. Phys.: Condens. Matter

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In recent years, topological semimetals such as Weyl, Dirac, and nodal-line semimetals have been a hot topic in the eld of condensed matter physics. Depending on the orientation of band crossing in momentum space, topological semimetals and metals can be identi ed as type-I or type-II. Here, we report the coexistence of two new types of topological metal phase in the ScM (M = Cu, Ag, Au) intermetallic compounds (IMCs): (1) multi-nodal-lines semimetals (above Fermi energy), (2) critical-type nodal-lines (lower than Fermi energy). The rst case has already been investigated. So, in this paper, we focus on the second case. We nd that these IMCs can be an existing topological metal lower than Fermi energy, which are characterized with type-I (for ScCu and ScAu) and critical-type (for ScAg) nodal-lines in the bulk and drumhead liked surface states in the absence of the spin-orbit coupling (SOC). It has also been shown that when SOC is included, these compounds are converted into topological metal materials.

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Section: Resultsmentioning

confidence: 99%

Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Yalameha

Nourbakhsh

2020

J. Phys.: Condens. Matter

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“…According to shear modules are related to the strain state which by elevating E, the composition hardness rises and the nature of the covalent bond rises. Among the compared cases, bulk, shear and Yang modules have the highest values at the pressure of 18.3 GPa, so it can be said that similar to the ScTM (TM = Cu, Ag, Au and Pd) compositions], the PdZrTiAl composition has the highest stiffness and hardness at this pressure [80].…”

Section: Elastic Propertiesmentioning

confidence: 96%

Archives of Metallurgy and Materials

Parsamehr

Boochani

Sartipi

et al. 2020

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The half-metallic, mechanical, and transport properties of the quaternary Heusler compound of PdZrTiAl is discussed under hydrostatic pressures in the range of -11.4 GPa to 18.4 GPa in the framework of the density functional theory (DFT) and Boltzmann quasi-classical theory using the generalization gradient approximation (GGA). By applying the stress, the band gap in the minor spin increases so that the lowest band is obtained 0.25 eV at the pressure of -11.4 GPa while the maximum gap is calculated 0.9 eV at the pressure of 18.4 GPa. In all positive and negative pressures, the PdZrTiAl composition exhibits a half-metallic behavior 100% spin polarization at the Fermi level. It is also found that applying stress increases the Seebeck coefficient in both spin directions. In the minority spin, the n-type PdZrTiAl, the power factor (PF) for all the cases is greater in the equilibrium state than the strain and stress conditions whereas in the majority spin, the PF value of the stress state is greater than the other two. The non-dimensional figure of merit (ZT) is significant and is about one in spin down in the room temperature for the all pressure states that it remains on this value by applying pressure. The obtained elastic constants indicate that the PdZrTiAl crystalline structure has a mechanical stability. Based on the Yong (E), Bulk (B) and shear (G) modulus and Poisson (n) ratio, the brittle-ductile behavior of this compound has been investigated under pressure. The results indicate that PdZrTiAl has a ductile nature and it is a stiffness compound in which elastic and mechanical instability increases by applying strain.

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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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Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

Cited by 10 publications

References 46 publications

Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Archives of Metallurgy and Materials

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

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