Structural and electronic properties of VSb2 and FeSb2

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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“…According to the previous report, [27] CuAl 2 -type structure V 1−δ Sb 2 crystallizes in the tetragonal I4/mcm space group (No. #140).…”

Section: Resultsmentioning

confidence: 85%

“…The DOS of VSb 2 shows that the region close to Fermi level is dominated by fully occupied V-3d states with a small contribution of Sb-3p states and that conduction bands are dominated strongly by this hybridization. [27] The left of Fig. 5(c) reveals the total Fermi surface include the six bands crossing Fermi level.…”

Section: Resultsmentioning

confidence: 99%

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

DDF

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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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