Justification of crystal stability and origin of transport properties in ternary half-Heusler ScPtBi

Majumder, R.; Mitro, S.K.

doi:10.1039/d0ra06826h

Cited by 12 publications

(10 citation statements)

References 53 publications

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“…This change in the band order, i.e. p-type states in the Γ 8 band above the s-type orbitals, describes the band-inversion between Γ 8 and Γ 6 bands of TbPtBi, and it is similar to the band inversions reported in the HH GdPtBi and LuPtBi compounds [29,31]. It indicates the transition from trivial metallic to the topological semimetallic phase of the TbPtBi compound.…”

Section: Effect Of Socsupporting

confidence: 71%

“…The energy difference between the Γ 8 and Γ 6 bands defines the band inversion strength, which is denoted by: ∆E = E Γ8 − E Γ 6 . Positive and negative values of ∆E confirm the topological non-trivial and trivial nature of the compounds [17,[29][30][31][32]. The calculated band inversion strength for TbPtBi compound is 1.23 eV.…”

Section: Effect Of Socmentioning

confidence: 55%

“…The lower energy of s-type orbital (−1.18 eV) than the p-type orbital (0.12 eV) caused due to the strong SOC describes the band-inversion. Because of the heavy elements present in the compound, the effective mass at the Fermi level is increased, reducing the energy of the s-type orbitals as a consequence [29][30][31]. This change in the band order, i.e.…”

Section: Effect Of Socmentioning

confidence: 99%

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Tunable phase transitions in half-Heusler TbPtBi compound

Patel¹,

Sharma²,

Devanarayanan³

et al. 2022

J. Phys.: Condens. Matter

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We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, the inclusion of spin-orbit coupling (SOC) leads to the band inversion resulting in the transition from the metallic to the topological semimetallic phase. However, in the presence of SOC, there is a phase transition from the topological semimetal to trivial semimetal when the material is subjected to compressive strain (<-7%). Subsequently, under the further increase of compressive strain (≥-7%), we find an opening of a direct band gap at the Γ point, driving the system from the trivial semimetallic to semiconducting state with changes in the sequence of the bands. In the absence of SOC, only the transition from the metallic to the semiconducting phase is noticed. Under tensile strain, the TbPtBi compound maintains its phase as in the unstrained condition but with an increase in the hole pocket at the Fermi level, both in the absence and presence of SOC. These tunable phase transitions (especially as a fraction of strain) make this compound very promising for application in various quantum devices such as highly sensitive strain gauges.

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Section: Effect Of Socsupporting

confidence: 71%

Section: Effect Of Socmentioning

confidence: 55%

Section: Effect Of Socmentioning

confidence: 99%

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Tunable phase transitions in half-Heusler TbPtBi compound

Patel¹,

Sharma²,

Devanarayanan³

et al. 2022

J. Phys.: Condens. Matter

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“…[22] Since the constituents of this material involve mass number greater than 50, for all types of calculations we have included spin orbit interaction. [23] To ascertain well convergence of the calculated geometrical optimization and the elastic constant, cut-off energy of plane wave was used at 600 eV and the k-point mesh of 9 × 9 × 9 grids was selected to sample the Monkhorst-Pack scheme [24] for the ErPdBi system. The structure has been optimized with the help of the Broyden-Fletcher-Goldferb-Shanno (BFGS) algorithm.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity

et al. 2021

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We theoretically study the structural, elastic and optical properties of ErPdBi together with its anisotropic behaviors using density functional theory. It is observed that ErPdBi satisfies the Born stability criteria nicely and possesses high quality of machinability. The anisotropic behavior of ErPdBi is reported with the help of theoretical anisotropy indices incorporating 3D graphical presentation, which suggests that ErPdBi is highly anisotropic in nature. It is noticed that the minimum thermal conductivity is very low for ErPdBi compared to the several species. This low value of minimum thermal conductivity introduces the potentiality of ErPdBi in high-temperature applications such as thermal barrier coatings. In addition, deep optical insights of ErPdBi reveal that our material can be used in different optoelectronic and electronic device applications ranging from organic light-emitting diodes, solar panel efficiency, waveguides etc. to integration of integrated circuits. Therefore, we believe that our results will provide a new insight into high-temperature applications and will benefit for the development of promising optoelectric devices as well.

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“…Guo [12] study the effects of spin-orbit coupling on the electronic structures of half-Heusler ANiB (A = Ti, Hf, Sc, Y; B = Sn, Sb, Bi), the study reveals that the strength of SOC influences on valence and conduction bands near the Fermi level is shown by the related gaps and in removing the band degeneracy. Majumder et al [13] justify the crystal stability and origin of transport properties in half Heusler ScPtBi, the obtained calculation shows that ScPtBi has good alloying ability as well as structural stability. Winiarski et al [14] investigated the electronic structures of half Heusler Alloys XNiBi, the results exhibit features that promote an occurrence of high thermoelectric power factors.…”

Section: Introductionmentioning

confidence: 95%

First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds

Djamel-Eddine

BENCHERIF²,

BENSAID³

2022

Rev. Mex. Fís.

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We have investigated the half Heusler compounds MNiBi (M=Sc, Y), using the framework of density functional theory DFT within the full potential linearized augmented plane wave (FP-LAPW) method and studied the structural, electronic, optical and elastic properties. The structural properties are predicted using the Generalized Gradient Approximation GGA and Local Density Approximation LDA, the calculations reveal that Lattice constants and other structural parameter are better matched in GGA approximation with experimental and theoretical result than LDA approximation. The calculated band structure and the density of states (DOS) with GGA, LDA and Tran and Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation potentials, indicates a semiconducting nature with indirect narrow band gaps for both compounds ScNiBi and YNiBi, it shown from result that using (TB-mBJ) functionals is much more successful than the LDA and GGA approach in estimating bandgaps for our half Heusler ScNiBi and YNiBi. Optical properties of the compounds under investigation are also reported in this paper, high absorptivity are observed in the visible and ultraviolet region. The bulk modulus, shear modulus, young’s modulus, and other elastic constants are computed to discuss their elastic properties.

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Justification of crystal stability and origin of transport properties in ternary half-Heusler ScPtBi

Abstract: In Fermi surface topology, the flatness of the planes of hole like sheet at Γ point is the main origin of the transport behaviors of ScPtBi cubic half-Heusler compound.

Cited by 12 publications

References 53 publications

Tunable phase transitions in half-Heusler TbPtBi compound

Tunable phase transitions in half-Heusler TbPtBi compound

Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity

First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds

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