Mechanical stability and thermoelectric properties of the PdZrTiAl quaternary Heusler: A DFT study

Ilkhani, Mansoure; Boochani, Arash; Amiri, Maliheh; Asshabi, Moein; P., D.

doi:10.1016/j.ssc.2020.113838

Cited by 33 publications

(12 citation statements)

References 63 publications

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“…The calculated values of band gap suggested that the materials are semiconducting in nature. The band gap of these materials is large than PdZrTiAl 48 and FeRhCrZ (Z = Si, Ge), 49 which is useful to inhibit the intrinsic excitation of minority carriers at high temperature. The calculated band structure show that these materials are more effective in p‐type doping as compared to n‐type doping.…”

Section: Resultsmentioning

confidence: 99%

“…However, LiTiCoSi showing higher thermal conductivity in the entire temperature range as compared to LiTiCoGe compounds. The value of lattice thermal conductivity of these materials is high as compared to other well‐known Quaternary Heusler compounds such as CoFeYGe (Y = Ti, Cr), 23 PdZrTiAl, 48 and FeRhCrX (X = Si, Ge), 49 which shows the average performance of these materials but we can reduce this value with doping, strain, or pressure, which will make them promising thermoelectric materials. Even though the lattice thermal conductivity is greater in present alloys in comparison to other alloys, but the Seebeck coefficient and the electrical conductivity surpass the earlier and hence improves the overall ZT of these alloys.…”

Section: Resultsmentioning

confidence: 99%

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Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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Summary In the present work, we have used the first principles approach combined with semi classical Boltzmann Transport equations to calculate the structural, mechanical, electronic, and thermoelectric properties of LiTiCoX (X = Si, Ge). These materials are indirect band gap semiconductors with band gap 1.22 eV for LiTiCoSi and 1.09 eV for LiTiCoGe, respectively. Both materials are mechanically and dynamically stable. At room temperature, the value of Seebeck coefficient is 2016 μV/K (1799 μV/K) for LiTiCoSi (LiTiCoGe) and the electrical conductivity is in the order of 106 S/m for both materials. The highest value of figure of merit recorded is 0.14 (LiTiCoGe) and 0.10 (LiTiCoSi) for p‐type doping at 700 K temperature in both the materials. Hence, the theoretical results can be the compelling evidences to investigate the present materials experimentally in future.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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“…[23][24][25][26] The generalized gradient approximation (GGA) in the form of Perdew-Burke-Ernzerhof is chosen to describe the interactions related to electron exchange. 26,27 The interaction between electrons and ions is presented by the projection enhanced wave method. 28 And then, to fully describe the strong Coulomb repulsion between f electrons, the Hubbard U correction method is introduced.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The calculation involved in this work is implemented in the VASP (Vienna Ab initio Simulation Software Package) software based on density functional theory (DFT) 23‐26 . The generalized gradient approximation (GGA) in the form of Perdew‐Burke‐Ernzerhof is chosen to describe the interactions related to electron exchange 26,27 . The interaction between electrons and ions is presented by the projection enhanced wave method 28 .…”

Section: Computational Detailsmentioning

confidence: 99%

Investigation of mechanical and thermodynamic properties ofLa₂Zr₂O₇pyrochlore

Wei

Zuo

Luo

et al. 2021

Intl J of Energy Research

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Summary This study investigated the mechanical, thermodynamic properties, and minimum thermal conductivity of La2Zr2O7 material with the assistance of density functional theory. Based on the investigated results, the calculated parameters are close to other reported results. Elastic constants proved that under high pressures, La2Zr2O7 has considerable mechanical stability. Moreover, at 0 and 5 GPa, the calculated outcomes revealed that La2Zr2O7 material is weak anisotropy. The effects of pressure on other properties were also investigated, such as Young's modulus and minimum thermal conductivity. Based on these results, thermodynamic properties of La2Zr2O7 material were obtained through the quasi‐harmonic Debye model. These results show that La2Zr2O7 pyrochlore has mechanical stability and ductility under pressure. This work demonstrated that La2Zr2O7 material has considerable mechanical and thermodynamic properties in the investigated range. Novelty Statement This study investigated the mechanical, thermodynamic properties, and minimum thermal conductivity of La2Zr2O7 material with the assistance of density functional theory. This work demonstrated that La2Zr2O7 material has considerable mechanical and thermodynamic properties. Highlights GGA + U method was used to obtain the lattice parameters and density of La2Zr2O7. La2Zr2O7 pyrochlore is a suitable radioactive waste treatment substrate. La2Zr2O7 pyrochlore has mechanical stability and ductility under pressure

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“…Searching among many new spintronic materials, SGSs, HMs and SFSs have already attracted much consideration. Due to the high Curie temperature and high spin polarization of Heusler compounds, they have received a lot of attention in recent years [8][9][10][11][12]. In addition to being half-metal, they have magnetic bases, which are of interest for applications that connect spintronics and electronic magnetism.…”

Section: Introductionmentioning

confidence: 99%

Mechanical stability, half-metallic, and thermoelectric properties of LuCoTiSi, LuCoTiGe and LuCoTiSn: a DFT study

et al. 2021

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The quaternary Heusler LuCoTiSi, LuCoTiGe, and LuCoTiSn compounds' physical properties have been investigated using the GGA approximation based on the density functional theory. These compounds are stable in the ferromagnetic phase and semi-stable in the non-magnetic phase. Elastic studies show that these compounds are quite stable and belong to the category of ductile materials. Phonon calculations also show that these two combinations are quite stable, and the phonon levels in the band structure are all in the positive region. The LuCoTiSi, LuCoTiGe, and LuCoTiSn compounds are half-metallic with 100% spin polarization with 2.0l B 3.0 l B , and 2.0l B , respectively. The maximum value of their Seebeck (S) coefficient occurred at 130 K. The figure of merit (ZT) coefficient of these compounds at 100 K equals one and decreased to room temperature with a gentle slope, indicating their thermoelectric efficiency at low and room temperatures. All compounds have accessible regions that referred to their thermodynamic stability. The LuCoTiGe case has a more extensive accessible region than other cases of the thermodynamic phase diagram.

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Mechanical stability and thermoelectric properties of the PdZrTiAl quaternary Heusler: A DFT study

Cited by 33 publications

References 63 publications

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Investigation of mechanical and thermodynamic properties ofLa₂Zr₂O₇pyrochlore

Mechanical stability, half-metallic, and thermoelectric properties of LuCoTiSi, LuCoTiGe and LuCoTiSn: a DFT study

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Mechanical stability and thermoelectric properties of the PdZrTiAl quaternary Heusler: A DFT study

Cited by 33 publications

References 63 publications

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Investigation of mechanical and thermodynamic properties ofLa2Zr2O7pyrochlore

Mechanical stability, half-metallic, and thermoelectric properties of LuCoTiSi, LuCoTiGe and LuCoTiSn: a DFT study

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Investigation of mechanical and thermodynamic properties ofLa₂Zr₂O₇pyrochlore