Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: <i>Ab initio</i> DFT Study

Hammou, M.; Bendahma, F.; Mana, M.; Terkhi, S.; Benderdouche, N.; Aziz, Z.; Bouhafs, B.

doi:10.1142/s2010324720500290

Cited by 12 publications

(3 citation statements)

References 56 publications

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“…An extensive range of materials such as chalcogenides, hybrid perovskites, oxide perovskites, organic compounds, skutterudites, triple point metals and half-Heuslers [2][3][4][5][6][7][8] has been used as potential thermoelectric devices. Among these, half-Heusler alloys have been observed as the leading candidates for thermoelectric applications [9,10] since their discovery in 1903, due to their simple crystalline structure and fascinating properties including high melting point, magnetism, half metallicity, piezoelectric semiconductors, optoelectronic, topological insulators, semimetals, thermoelectricity [11][12][13][14][15][16][17][18]. Besides potential thermoelectric application, half-Heuslers can also be used as a potential candidate for superconductors, spintronics, heat transfer, fabrication of high-temperature acoustical devices, and shield for ultraviolet radiation, photovoltaic application and laser diodes [19][20][21][22][23][24][25][26][27][28][29][30].…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

et al. 2021

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In the present work, we have studied structural, electronic, optical and thermoelectric properties of Rb based state-of-the-art materials RbYZ (Y=Be, Mg, Ca, Sr and Ba; Z=P, As, Sb and Bi) having 8 valence electron count (VEC) using density functional theory followed by solution of Boltzmann transport equation with constant relaxation time approximation. The exchange and correlation potential are described by the GGA of Wu and Cohen (GGA-WC); the Becke-Johnson approach modified by Tran and Blaha (TB-mBJ) has been used to model the exchange-correlation potential. The bandgap of these materials lies in the range of 0.201 eV-2.591 eV. The various optical parameters are comparable with the state-of-the-art photovoltaic materials. Thermoelectric properties have been computed at 300 K, 600 K and 900 K. At these temperatures lattice thermal conductivity have been computed using Slack's model. This detailed study shows that these compounds are promising for renewable energy applications.

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Section: Introductionmentioning

confidence: 99%

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

et al. 2021

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“…2 shows the maximum ZT achieved for bulk thermoelectric materials over the past six years as a function of temperature. 33–234…”

Section: Strategiesmentioning

confidence: 99%

Recent advances in designing thermoelectric materials

2022

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“…In particular interest, Heusler alloys have attracted more both theoretical and experimental researchers to investigate over the last decades because of their many specific properties includingmagnetic shape memory [17,18], spin gapless semiconductor [19][20][21], thermoelectric [22][23][24], superconductivity [25], and half-metalicity behavior [26,27].…”

Section: Introductionmentioning

confidence: 99%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: Ab initio DFT Study

Cited by 12 publications

References 56 publications

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

Recent advances in designing thermoelectric materials

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

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