Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study

Doğan, Emel Kilit; Gülebağlan, Sinem Erden

doi:10.1063/1674-0068/cjcp2008151

Cited by 6 publications

(4 citation statements)

References 26 publications

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“…Two modes with a lower energy value are transverse acoustic (TA) modes, and one mode with a higher energy value is longitudinal acoustic (LA) 42 . Moreover, optical modes with lower energy values in each branch are transverse optical (TO) modes, while modes with higher energy values in each branch are longitudinal optical (LO) modes 1 . It can be seen from Figs.…”

Section: Resultsmentioning

confidence: 99%

“…Heusler discovered the first alloy of the Heusler type, Cu 2 MnAl, in 1903 1 . However, since Heusler compounds are made up of non-ferromagnetic materials, their interesting ferromagnetism has kept them a scientific wonder for a long time.…”

Section: Introductionmentioning

confidence: 99%

“…Kalarasse et al 4 theoretically studied the elastic and electronic properties of alkali pnictide compounds Li 3 Sb, Li 3 Bi, Li 2 NaSb, and Li 2 NaBi. Dogan et al 1 studied the lattice dynamics and electronic properties of Li 2 AlGa and Li 2 AlIn Heusler alloys. Mesbah et al 5 theoretically studied the structural, electronic, elastic, and optical properties of full Heusler compounds of Li 2 CaC and Li 2 SrC.…”

Section: Introductionmentioning

confidence: 99%

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Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Mahmoudi,

Golzan,

Nemati-Kande

2024

Sci Rep

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In this study, the structural, elastic, electronic, and thermoelectric properties of full Li2BeAl and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann transport theories. The GGA and HSE approximations have been used for the exchange–correlation potential. Results indicated that these two compounds are more energetically stable in the inverse Heusler structure. Additionally, both Li2BeAl and Li2BeGa Heusler alloys were found to be mechanically stable due to the positive values of the elastic constants. Also, the high values of the Young's modulus indicate that these compounds are stiff and exhibit a semi-metallic nature. The band gaps were determined to be 0.13 eV and − 0.22 eV for Li2BeAl and Li2BeGa alloys, respectively, using the GGA approximation. By employing the HSE hybrid functional, however, the band gap for Li2BeAl increased to 0.26 eV, and for Li2BeGa, it decreased to − 0.16 eV. Regarding thermoelectric properties, Seebeck coefficient, electrical conductivity, electronic and lattice thermal conductivities, power factor, and the figure of merit have been calculated for both Li2BeAl and Li2BeGa Heusler alloys at different temperatures. Seebeck coefficient in both alloys decreases with increasing the temperature and has the highest value at 300 K. Thermal conductivity and electrical conductivity increase with increasing the temperature, which confirms the intermetallic behavior of the Heusler alloys. The results obtained for both alloys show that n-type doping has better thermoelectric properties than p-type doping. The maximum value of the figure of merit (ZT) was obtained for n-type doping, which was 1.43 at 660 K for Li2BeAl and 0.39 at 1000 K for Li2BeGa alloy. The high values of ZT especially for electron-dopped Li2BeAl suggest the great potential of this material for use in thermoelectric devices. This study suggests that the proposed materials have potential applications in spintronic devices and thermoelectric materials due to their intermetallic character and effective thermoelectric coefficients.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Mahmoudi,

Golzan,

Nemati-Kande

2024

Sci Rep

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“…Jolayemi et al (2021) determined the thermoelectric properties of LiAlSi crystal using Boltzmann transport theory and DFT. Dogan & Gulebaglan (2021b) examined and compared the electronic and dynamic properties of Li2AlIn and Li2AlGa materials in the Heusler structure. Shah et al (2018) demonstrated optoelectronic and transport properties of semiconductor LiBZ (B = Al, In, Ga and Z = Si, Ge, Sn) crystals.…”

Section: Introductionmentioning

confidence: 99%

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

AYDIN

Doğan

2022

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) and under pressure value of 4.53 kbar, using Density Functional Theory (DFT). The electronic band and density of states (DOS) calculations reveal that Li2TlIn crystal is in a metallic structure. Focusing on the elastic properties has shown that this compound is a ductile and mechanically stable material for both ground state and under pressure of 4.53 kbar. In addition, the phonon dispersion curve and the phonon DOS were obtained by density functional perturbation theory. Li2TlIn has negative frequency values both in the phonon distribution curve and phonon DOS graphs which indicate that Li2TlIn compound is dynamically unstable in the ground state. However, our results show that, when a pressure of 4.53 kbar is applied, the Li2TlIn crystal becomes dynamically stable.

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Ab Initio Calculations of Structural, Electronic, Elastic, Optical, and Dynamical Properties of Half-Heusler LiSiB Compound

Akyüz

Doğan

Yurdaşan

et al. 2022

J Supercond Nov Magn

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Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study

Cited by 6 publications

References 26 publications

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Ab Initio Calculations of Structural, Electronic, Elastic, Optical, and Dynamical Properties of Half-Heusler LiSiB Compound

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