Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb

Singh, Sobhit; Garcia-Castro, A. C.; Valencia-Jaime, Irais; Muñoz, Francisco; Romero, Aldo H.

doi:10.1103/physrevb.94.161116

Cited by 57 publications

(60 citation statements)

References 60 publications

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“…Recently, we found that the lowest energy structure of BiSb composition (in R3m space group) exhibits large ferroelectric behavior along with a giant tunable Rashba-Dresselhaus effect, which is the result of the broken inversion symmetry and the large spin-orbit coupling (SOC) of the constituent Bi and Sb elements. 11,12 Furthermore, we demonstrated that one can realize a novel Weyl semimetallic phase under external stress of 4-6 GPa. 11 Interestingly, by exploiting an interlink between the large SOC of the constituent atoms and the ferroelectric polarization, one can tune the dynamics of Weyl fermions in the momentum space of BiSb.…”

Section: Introductionmentioning

confidence: 88%

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

et al. 2018

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Using first principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb1−x (0 < x < 1) binaries, which are of great interest due to their numerous inherent rich properties, such as thermoelectricity, thermomagnetic cooling, strong spin-orbit coupling (SOC) effects, and topological features in the electronic bandstructure. We analyze the bulk modulus (B), Young's modulus (E), shear modulus (G), B/G ratio, and Poisson's ratio (ν) as a function of the Bi concentration in BixSb1−x. The effect of SOC on above mentioned properties is further investigated. In general, we observe that the SOC effects cause elastic softening in most of the studied structures. Three monoclinic structures of Bi-Sb binaries are found to exhibit significantly large auxetic behavior due to the hinge-like geometric structure of bonds. The Debye temperature and the magnitude of the elastic wave velocities monotonically increase with increasing Sb-concentration. However, anomalies were observed at very low Sb-concentration. We also discuss the specific heat capacity versus temperature data for all studied binaries. Our theoretical results are in excellent agreement with the existing experimental and theoretical data. The comprehensive understanding of the material properties such as hardness, mechanical strength, melting temperature, propagation of the elastic waves, auxeticity, and heat capacity is vital for practical applications of the studied binaries.

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Section: Introductionmentioning

confidence: 88%

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

et al. 2018

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“…[3], in which the topological phase transitions occur through a similar Weyl nodes dynamics, or in Ref. [31], where the Weyl nodes ordering is reversed with an electric field, a change of sign in the Berry dipole can be expected as well.…”

Section: (A−b)mentioning

confidence: 99%

Strongly Enhanced Berry Dipole at Topological Phase Transitions in BiTeI

et al. 2018

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Transitions between topologically distinct electronic states have been predicted in different classes of materials and observed in some. A major goal is the identification of measurable properties that directly expose the topological nature of such transitions. Here we focus on the giant-Rashba material bismuth tellurium iodine (BiTeI) which exhibits a pressure-driven phase transition between topological and trivial insulators in threedimensions. We demonstrate that this transition, which proceeds through an intermediate Weyl semi-metallic state, is accompanied by a giant enhancement of the Berry curvature dipole which can be probed in transport and optoelectronic experiments. From first-principles calculations, we show that the Berrry-dipole -a vector along the polar axis of this material-has opposite orientations in the trivial and topological insulating phases and peaks at the insulator-to-Weyl critical points, at which the nonlinear Hall conductivity can increase by over two orders of magnitude.

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“…Such values of pressure applied to an intrinsic anisotropic semiconductor, such as Bi 2 Te 3 , could lead to electronic topological transitions [33]. Moreover, it has been recently reported that pressure can induce a transition from insulator to gapless Weyl semimetallic state, and a further increase of pressure reverts the transition [48].…”

Section: (Gete) 2 (Sb 2 Te 3 ) (Gst225)mentioning

confidence: 99%

Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)
Ibarra-Hernández
¹
,
Raty
²

2018
Phys. Rev. B

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We use ab initio density functional theory calculations to understand the electronic, dynamical, and thermoelectric behavior of layered crystalline phase-change materials. We perform calculations on the pseudobinary compounds (GeTe) x /(Sb 2 Te 3 ) (GST) with x = 1, 2, and 3. Since the stable configuration of these compounds remains somehow unsettled, we study one stacking configuration for GST124 (x = 1), three for GST225 (x = 2), and two for GST326 (x = 3). A supercell approach is used to check the dynamical stability of the systems while thermoelectric properties are obtained by solving the Boltzmann transport equation. We report that the most accepted stacking configuration of GST124, GST225, and GST326 have metallic character and for the case of x = 2 and 3, those are the ones with the lowest energy. However, we find the metallic of GST326 configuration to be dynamically unstable. In general, our values of the Seebeck coefficient and thermal conductivity for compounds with x = 1 and 2 agree very well with the available experimental data. The small differences that we observe with respect to experimental data are attributed to the disorder that is present experimentally and that we have not taken into account. We do not find a Dirac cone in the electronic band structure of GST225, contrarily to previous reports. We attribute this due to the theoretical strain induced by the choice of the pseudopotential.

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Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb

Cited by 57 publications

References 60 publications

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Strongly Enhanced Berry Dipole at Topological Phase Transitions in BiTeI

Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)
Ibarra-Hernández
¹
,
Raty
²

2018
Phys. Rev. B

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Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb

Cited by 57 publications

References 60 publications

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Strongly Enhanced Berry Dipole at Topological Phase Transitions in BiTeI

Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)Ibarra-Hernández1, Raty2 2018Phys. Rev. B

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Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)
Ibarra-Hernández
¹
,
Raty
²

2018
Phys. Rev. B