First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe

Singh, Jaspal; Kaur, Kulwinder; Bhat, Muzzammil Ahmad; Sharopov, Utkir Bahodirovich; Dhiman, Shobhna; Goyal, Megha; Verma, S. S.; Khandy, Shakeel Ahmad

doi:10.1016/j.mtcomm.2022.103961

Cited by 8 publications

(3 citation statements)

References 69 publications

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“…And also, in HfCoP there is a decrease in the value of lattice thermal conductivity from 0.75 to 0.06 W/m.K at 100 to 1200 K. Singh et al., studied the First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (XSi, Ge, Sn). [ 57,58 ] They obtained less lattice thermal conductivity of 3.5 W/m.K at 1000 K. In our case there is a decrease of lattice thermal conductivity because our investigated compounds were found to be semiconducting with an indirect bandgap.…”

Section: Resultsmentioning

confidence: 99%

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2023

Cryst. Res. Technol.

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XCoP (XTi, Zr, Hf) half Heusler alloys are investigated through density functional theory in stable non‐magnetic phase. The exchange‐correlation functional Generalized Gradient Approximation (GGA) is used to study these alloys. The equilibrium lattice constants and corresponding ground state energies of the studied alloys are calculated in stable γ‐phase. All these three reported alloys exhibit semiconducting behavior with corresponding bandgap values of 1.40, 1.29, and 1.38 eV for TiCoP, ZrCoP, and HfCoP, respectively. The studied alloys are mechanically stable and ductile in nature. The obtained thermoelectric figure of merit for p‐type TiCoP, ZrCoP and HfCoP are 0.5, 0.6, and 0.7 at 1200 K. Similarly, the figure of merit obtained for n‐type TiCoP, ZrCoP, HfCoP are 0.54, 0.37, and 0.31, respectively, at the same temperature. The investigated favorable transport properties of these alloys show that they are the potential candidates for waste heat energy harvesting application.

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Section: Resultsmentioning

confidence: 99%

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2023

Cryst. Res. Technol.

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“…However, the highest value of 0.14 and 0.10 of ZT at 700 K has been obtained in LiTiCoGe and LiTiCoSi, respectively. The Vibrational and TE properties of LiYNiSn material are also studied by Singh et al [24] using a semi-classical Boltzmann equation and found that the material is dynamically stable and recorded a value 0.14 of ZT at 700 K. Singh et al [25] investigated the TE properties of LiScPdGe and LiScPtSi compounds in the 18-valence electron formalism, and concluded that these materials are capable TE materials at high temperatures with ZT 0.53 and 0.57 at 1200 K. LiHfCoX (X = Ge, Sn) QH compounds having an indirect band gap have been studied by Kaur et al [26] for their potential applications in TE devices. On the experimental front, very few works have been done so far.…”

Section: Introductionmentioning

confidence: 96%

Comprehensive investigation of Li-based novel quaternary Heusler LiTiPdZ (Z = Al, Ga, In) compounds for thermoelectric performance

Suktel,

Saini

2024

Phys. Scr.

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In the present article, we used Density Functional Theory and the Boltzmann transport equation to study the structural, electronic, and thermoelectric (TE) properties along with phonon dynamics of recently discovered LiTiPdZ (Z = Al, Ga, In) quaternary Heusler (QH) compounds. We applied generalized gradient approximations (GGA) for band structure and density of states (DOS) calculations. Comprehensive investigations of electronic structure reveal that an indirect band gap of 0.77 eV, 0.793 eV and 0.611 eV for LiTiPdAl, LiTiPdGa, and LiTiPdIn, is there reflecting the semiconducting nature of these compounds. We find that Pd-4d states contribute to the conduction band DOS while Ti-3d states contribute significantly to DOS near Fermi energy (EF) in both valence and conduction band. Phonon dispersion spectra show that all the studied compounds are dynamically stable, as obtained frequency is only in positive range. We have calculated thermoelectric properties up to a fairly high temperature (1600 K), to check the compatibility of these compounds for high temperature TE application. A high value of ZT (~ 0.60 1600K) proposes these compounds as potential candidates for high temperature TE applications.

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“…Heusler compounds exhibit "Phonon glass electron crystal" behavior i.e. for electron or charge they behaves as crystal and for heat transportation they behaves like glass or amorphous crystal, it gives high electrical conductivity and low thermal conductivity, which is a prominent property for thermoelectric materials [6]. Much research work has been done on QH compounds for thermoelectric performance such as CrVNbZn [7], CoFeCuZ (Z= Al, Ga, As Ge, In, Pb, Si, Sn Sb,), FeMnTiAl, CoFeYGe (Y=Ti,Cr) [8][9][10] have been explored using DFT and observed as capable thermoelectric materials.…”

Section: Introductionmentioning

confidence: 99%

Electron structure and phonon dynamics of LiNbRhAl quaternary Heusler compound

Suktel,

Saini

2023

J. Phys.: Conf. Ser.

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Li based quaternary Heusler compounds, having 18 valence electrons show significant applications in different fields i.e., spintronics, thermoelectric and photo voltaic etc. We report the structural stability, electronic property and dynamical stability of LiNbRhAl compound, (Li based QH alloy) via volume optimization and phonon dynamics. Calculations have been performed using Generalized Gradient Approximation based on Density Functional Theory. LiNbRhAl compound crystallizes in LiMgPdSn – type crystal structure having three types of atomic arrangements. We found atomic arrangement of type-3 is energetically most stable. Self-consistence band structure calculations show that valence band (VB) lie from – 4 eV to the Fermi level (EF), whereas conduction band (CB) span up to 2 eV above the EF. Our DOS plots show that Rh-4d states mainly contribute in valence band (VB), while Nb-4d states dominate in both VB and CB bands near EF and open an indirect band gap of 0.177 eV. Presence of positive frequencies in phonon dispersion curve shows that the above-mentioned compound is dynamically stable.

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First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe

Cited by 8 publications

References 69 publications

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Comprehensive investigation of Li-based novel quaternary Heusler LiTiPdZ (Z = Al, Ga, In) compounds for thermoelectric performance

Electron structure and phonon dynamics of LiNbRhAl quaternary Heusler compound

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