Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB: An
                    <i>ab-initio</i>
                    investigation

Parvin, F.; Naqib, S. H.

doi:10.1088/1674-1056/26/10/106201

Cited by 34 publications

(14 citation statements)

References 60 publications

(122 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…TaP is significantly harder than TaAs but TaAs shows better machinability compared to TaP. It is instructive to note that the machinability indices of TaX (X = P, As) are comparable to widely mentioned MAX phase nanolaminates and other layered ternary and binary compounds including topological systems [5][6][7][125][126][127][128][129][130] . The high hardness of TaP is quite remarkable and exceeds that for many MAX phase compounds and related systems 120,[125][126][127][128][129][130][131][132][133][134] .…”

Section: Discussionmentioning

confidence: 91%

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

130

View full text Add to dashboard Cite

In recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

show abstract

Section: Discussionmentioning

confidence: 91%

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

130

View full text Add to dashboard Cite

show abstract

“…The Kramers-Kronig transformations yield the real part  1 () of the dielectric function from the corresponding imaginary part  2 (). Once these two parts of the energy dependent dielectric constant are known, all the optical parameters can be extracted from them [16,23]. This procedure has been used extensively by a great deal of earlier works to reliably calculate the frequency dependent optical constants for compounds belonging to diverse classes [24 -26].…”

Section: Computational Methodologiesmentioning

confidence: 99%

Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study

Hossain

Naqib

2019

Molecular Physics

View full text Add to dashboard Cite

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the α-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions. Pristine TiNX are semiconductors with varying energy gaps and possess attractive properties for potential applications in the fields of optoelectronics, photovoltaics, and thermoelectrics. Alkali metal intercalated TiNCl becomes superconducting at reasonably high temperature in the α-phase. We have revisited the electronic band structure of these compounds using density functional theory (DFT) based first-principles calculations. The atomic species and orbital resolved partial electronic energy density of states are calculated together with the total density of states (TDOS). The structural and elastic properties have been investigated in details for these layered compounds for the first time. The elastic anisotropy has been explored. The optical properties, including energy dependent real and imaginary parts of the dielectric constant, optical conductivity, reflectivity, and loss function of TiNX are studied for the first time. The Debye temperatures of these compounds have been calculated and the related thermal and phonon parameters are discussed. The calculated physical parameters are compared with existing theoretical and experimental results and show fair agreement, where available. All these compounds are found to reflect electromagnetic radiation strongly in the mid ultraviolet region. The elastic properties show high degree of anisotropy. The lattice is highly compressible along the crystallographic c-direction. The effect of halogen atoms on various structural, elastic, electronic, and thermal properties in TiNX are also discussed in detail.

show abstract

“…From Table 6 it is seen that Nb 3 Os is the hardest among the compounds studied here. The hardness of Nb 3 Os is comparable to many technologically important MAX phase nanolaminates and to some ternary borides and borocarbides [95][96][97][98]. Nb 3 Au has the lowest value of Vickers hardness.…”

Section: Bond Population Analysismentioning

confidence: 97%

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

View full text Add to dashboard Cite

Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb 3 B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution and Fermi surface features have been studied in detail for the first time. Vickers hardness of these compounds is also studied. The Fermi surfaces of Nb 3 B contain both holeand electron-like sheets, the features of which change systematically as one move from Os to Au. The electronic charge density distribution implies that Nb 3 Os, Nb 3 Pt and Nb 3 Au have a mixture of ionic and covalent bondings with a substantial metallic contribution. The charge transfer between the atomic species in these compounds has been explained via the Mulliken bond population analysis and the Hirshfeld population analysis. The bonding properties show a good correspondence to the electronic band structure derived electronic density of states (DOS) near the Fermi level. Debye temperature of Nb 3 B (B = Os, Pt, Au) have been estimated from the elastic constants and show a systematic behavior as a function of the B atomic species. We have discussed implications of the results obtained in this study in details in this paper.

show abstract

Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB: An ab-initio investigation

Cited by 34 publications

References 60 publications

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

Contact Info

Product

Resources

About