Single Crystal Growth, Resistivity, and Electronic Structure of the Weyl Semimetals NbP and TaP

Sapkota, Deepak; Mukherjee, Rupam; Mandrus, David

doi:10.3390/cryst6120160

Cited by 11 publications

(11 citation statements)

References 19 publications

(30 reference statements)

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“…TaP and TaAs are Type-I topological Weyl semimetals with naturally broken inversion symmetry 24 , 25 . Several physical properties of TaP and TaAs have been studied both theoretically and experimentally so far 24 , 25 , 30 – 41 . Elastic, thermo-physical and optical properties of isostructural Ta X ( X = P, As), on the other hand, have not been explored in details.…”

Section: Introductionmentioning

confidence: 99%

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

119

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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.

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Section: Introductionmentioning

confidence: 99%

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

119

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“…The techniques and chemical insight reported herein are applicable to numerous electronically and magnetically interesting systems currently grown by traditional, unseeded CVT, such as Weyl semimetals WTe 2 , MoTe 2 , ZrTe 5 , TaP, NbP, superconductor FeSe, and spin-liquid candidate FeSc 2 S 4 . [31][32][33][34][35][36]…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, the recognizable dodecahedral morphology of the crystals gives insight into the relative surface energies of the underlying crystal structure and extrinsic factors affecting those energies. The techniques and chemical insight reported herein are applicable to numerous electronically and magnetically interesting systems currently grown by traditional, unseeded CVT, such as Weyl semimetals WTe 2 , MoTe 2 , ZrTe 5 , TaP, NbP, superconductor FeSe, and spin-liquid candidate FeSc 2 S 4 . − …”

Section: Discussionmentioning

confidence: 99%

Seeded Chemical Vapor Transport Growth of Cu₂OSeO₃

Panella

Trump

Marcus

et al. 2017

Crystal Growth & Design

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We present an optimized seeded chemical vapor transport method for the growth of Cu 2 OSeO 3 that allows for chemical control in a system with many stable phases to selectively produce large phase pure single crystals. This method is shown to consistently produce single crystals in the range of 120 to 180 mg. A Wulff construction model of a representative crystal shows that the minimum energy surface is {1 1 0}, followed by {1 0 0}. Analysis of the lowest index planes revealed that cleavage of Se-O bonds has a large energy cost, leading to an overall high surface energy. The seeded chemical vapor transport demonstrated here shows promise for large single crystal growth of other functional materials such as Weyl semimetals, frustrated magnets, and superconductors.

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“…Besides NbAs, other phases such as NbAs2, Nb3As, Nb4As3 exist in the Nb-As binary system. Therefore, in the report, the chemical vapor transport (CVT) method is usually used to grow large-size, high-quality NbAs single crystals [12] . Sadly, there are always many nucleations in this process during the growth of NbAs.…”

Section: Introductionmentioning

confidence: 99%

Preparation of NbAs Single Crystal by the Seed Growth Process

Sun¹,

Zhao²,

Huo³

et al. 2022

Preprint

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A Weyl semimetal is a novel crystal with low-energy electronic excitations that behave as Weyl fermions. It has received worldwide interest and was believed to have opened the next era of condensed matter physics after graphene and three-dimensional topological insulators. Howev-er, it is not easy to obtain a single large-size crystal because there are many nucleations in the preparation process. Here, a bottom-seed CVT growth method is proposed in this paper, and we acquired the large-size, high-quality NbAs single crystals up to 5x4x4 mm3 finally. X-ray diffrac-tion and STEM confirmed that they are tetragonal NbAs, which the key is to use seed crystal in vertical growth furnace. Notably, the photoelectric properties of the crystal are obtained under the existing conditions, which paves the way for the follow-up work.

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Single Crystal Growth, Resistivity, and Electronic Structure of the Weyl Semimetals NbP and TaP

Cited by 11 publications

References 19 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)

Seeded Chemical Vapor Transport Growth of Cu₂OSeO₃

Preparation of NbAs Single Crystal by the Seed Growth Process

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Single Crystal Growth, Resistivity, and Electronic Structure of the Weyl Semimetals NbP and TaP

Cited by 11 publications

References 19 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)

Seeded Chemical Vapor Transport Growth of Cu2OSeO3

Preparation of NbAs Single Crystal by the Seed Growth Process

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Seeded Chemical Vapor Transport Growth of Cu₂OSeO₃