First-Principles Investigation on Thermoelectric Properties of $$VSb_{2}$$ Material

Malki, Siham; Farh, Larbi El

doi:10.1007/s10765-020-02630-x

Cited by 14 publications

(4 citation statements)

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“…The average chemical composition ratio of V:Sb was established to be 31.45%:68.55%, which confirms the existence of V atoms vacancies in the V 1−δ Sb 2 single crystal with δ ≈ 0.08. This value is approximately in accordance with previous phase diagram studies (V 0.9 Sb 2 [29] and V 0.97 Sb 2 [21,22] ). This means that V 1−δ Sb 2 phase with V vacancy is more stable at ambient pressure, while VSb 2 with the same space group C12/m1 as NbAs 2 may be stabilized under high pressure.…”

Section: Resultssupporting

confidence: 93%

“…[20] Table 1 VSb 2 has long been known as a thermoelectric material. [21] It has been recognized that this type of material is one of the candidates for diffusion barriers or electrodes in thermoelectric devices based on skutterudites. [22] Interestingly, VSb 2 crystallizes in tetragonal crystal structure, rather than the monoclinic one for other binary pnictides VAs 2 , [16] NbAs 2 , [19,23] and TaAs 2 .…”

Section: Introductionmentioning

confidence: 99%

“…[13] So far, there are a few researches on VSb 2 single crystal. [21] In this work, we successfully grow the large size and high-quality single crystals of V 1−δ Sb 2 . We systematically characterize its crystal structure, electrical transport, magnetism properties, specific heat, and calculated its band structure.…”

Section: Introductionmentioning

confidence: 99%

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Intrinsic V vacancy and large magnetoresistance in V_{1 — δ} Sb₂ single crystal

et al. 2022

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The binary pnictide semimetals have attracted considerable attention due to their fantastic physical properties that include topological effects, negative magnetoresistance, Weyl fermions, and large non-saturation magnetoresistance. In this paper, we have successfully grown the high-quality V1 – δ Sb2 single crystals by Sb flux method and investigated their electronic transport properties. A large positive magnetoresistance that reaches 477% under a magnetic field of 12 T at T = 1.8 K was observed. Notably, the magnetoresistance showed a cusp-like feature at the low magnetic fields and such feature weakened gradually as the temperature increased, which indicated the presence of a weak antilocalization effect (WAL). In addition, based upon the experimental and theoretical band structure calculations, V1 – δ Sb2 is a research candidate for a flat band.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

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Intrinsic V vacancy and large magnetoresistance in V_{1 — δ} Sb₂ single crystal

et al. 2022

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“…The VSb2 has many useful properties that allow it to be used in a number of applications such ultraviolet optical nanodevices, microelectronic devices, solar cells and also as diffusion barriers or electrodes for the thermoelectric devices [3,4,5].…”

Section: Introductionmentioning

confidence: 99%

First-Principle Study of the Thermodynamic Properties of VSb<sub>2</sub> Compound as a Function of Pressure and Temperature

Darhi

Malki

Guesmi

et al. 2022

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In our paper, we interested in the study of the thermodynamic properties of the compound VSb2. For this, we used the full potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k code. The latter is based on the density functional theory (DFT). We also used the Quasi-Harmonic Debye model implemented in the Gibbs2 code. The exchange-correlation energy of electrons was treated using the generalized gradient approximation (GGA) parameterized by Perdew-Burke and Ernzerhof. The calculation of the pressure and the temperature dependence of the thermodynamic properties of VSb2 material is obtained from that of the electronic structure, within the framework of the Quasi-Harmonic Approximation (QHA). We selected a volumes grid enclosing the equilibrium geometry. At these fixed volumes, the rest of the structural parameters are relaxed and we obtain the energy curve as a function of the volume E(V). The thermodynamic properties such as the primitive cell volume V(Bohr3), the bulk modulus B (GPa), the heat capacities CV(J.mol-1.K-1) and CP(J.mol-1.K-1), the thermal expansion coefficient α (K-1), the Grüneisen parameter γ, and the Debye temperature θD(K) have been studied depending on the temperature (T) in the range [0 ; 500 K], and the pressure (P) in the interval [0 ; 15 GPa]. The increase of the bulk modulus is in agreement with the decrease of the volume, also the volume of the primitive cell and bulk modulus are more sensitive to pressure than to temperature. The thermal expansion is more sensitive at low temperatures than at high temperatures. A specific heat behavior of was found, with a Dulong-Petit limit value of 48.16 J.mol-1.K-1. The effect of the pressure on the Grüneisen parameter is opposite to Debye temperature.

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A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

Maskar

Lamrani

Belaı̈che

et al. 2021

J Supercond Nov Magn

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First-Principles Investigation on Thermoelectric Properties of $$VSb_{2}$$ Material

Cited by 14 publications

References 14 publications

Intrinsic V vacancy and large magnetoresistance in V_{1 — δ} Sb₂ single crystal

Intrinsic V vacancy and large magnetoresistance in V_{1 — δ} Sb₂ single crystal

First-Principle Study of the Thermodynamic Properties of VSb<sub>2</sub> Compound as a Function of Pressure and Temperature

A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

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First-Principles Investigation on Thermoelectric Properties of $$VSb_{2}$$ Material

Cited by 14 publications

References 14 publications

Intrinsic V vacancy and large magnetoresistance in V1 — δ Sb2 single crystal

Intrinsic V vacancy and large magnetoresistance in V1 — δ Sb2 single crystal

First-Principle Study of the Thermodynamic Properties of VSb<sub>2</sub> Compound as a Function of Pressure and Temperature

A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

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Intrinsic V vacancy and large magnetoresistance in V_{1 — δ} Sb₂ single crystal

Intrinsic V vacancy and large magnetoresistance in V_{1 — δ} Sb₂ single crystal