Jeng-Da Chai | National Taiwan University (original) (raw)
Papers by Jeng-Da Chai
Journal of Magnetism and Magnetic Materials, Oct 1, 2019
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Scientific Reports, Aug 4, 2020
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ACS omega, Aug 21, 2019
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Scientific Reports, Feb 27, 2019
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Journal of Magnetism and Magnetic Materials, May 1, 2020
Abstract Like full or half-heusler materials, equiatomic quaternary Heuslers (EQH) also display v... more Abstract Like full or half-heusler materials, equiatomic quaternary Heuslers (EQH) also display various intriguing physical properties. We carried out the strict and rigorous density functional theory calculations to estimate the stability of novel ferrimagnetic FeMnTaAl alloy. In this work, we considered the thermodynamic, energetic, dynamic and mechanical stability criteria, by evaluating the formation energy, phonon dispersion and elastic constants, respectively, which thereby suggest that the synthesis of FeMnTaAl as bulk phase is likely. Later, the electronic structure, magnetic and transport properties are determined from the ground state parameters. After the structural optimizations, the half-metallic character from spin resolved band structures and local spin moments (1 μB) potentially felicitate its spintronic applications. Conservative estimates of Seebeck coefficient (~85 μV/K at 900 K), lattice thermal conductivity (2.8 W/mK at 300 K) and figure of merit (0.03 at 900 K) have also been put forward in this report. The overall structural stability, ferrimagnetism with large TC accompanied by transport properties will possibly enact the experimental realization for magnetic, thermoelectric or spintronic impressions of this material in future.
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Physical Chemistry Chemical Physics, 2008
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RSC Advances, 2022
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Journal of Chemical Theory and Computation, Nov 13, 2012
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RSC Advances, 2016
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Chemical Physics Letters, Aug 1, 2009
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Journal of Computational Chemistry, Sep 24, 2018
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arXiv (Cornell University), Oct 1, 2015
By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew,... more By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction problems and noncovalent interactions. In particular, SCAN0-2, which includes about 79% of Hartree-Fock exchange and 50% of second-order Moller-Plesset correlation, is shown to be reliably accurate for a very diverse range of applications, such as thermochemistry, kinetics, noncovalent interactions, and self-interaction problems.
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arXiv (Cornell University), Jul 30, 2004
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European Physical Journal B, Sep 1, 2020
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Chemical sciences journal, Jul 13, 2018
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APS March Meeting Abstracts, 2019
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Journal of Physical Chemistry B, May 1, 2004
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Journal of Magnetism and Magnetic Materials, Oct 1, 2019
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Scientific Reports, Aug 4, 2020
Bookmarks Related papers MentionsView impact
ACS omega, Aug 21, 2019
Bookmarks Related papers MentionsView impact
Scientific Reports, Feb 27, 2019
Bookmarks Related papers MentionsView impact
Journal of Magnetism and Magnetic Materials, May 1, 2020
Abstract Like full or half-heusler materials, equiatomic quaternary Heuslers (EQH) also display v... more Abstract Like full or half-heusler materials, equiatomic quaternary Heuslers (EQH) also display various intriguing physical properties. We carried out the strict and rigorous density functional theory calculations to estimate the stability of novel ferrimagnetic FeMnTaAl alloy. In this work, we considered the thermodynamic, energetic, dynamic and mechanical stability criteria, by evaluating the formation energy, phonon dispersion and elastic constants, respectively, which thereby suggest that the synthesis of FeMnTaAl as bulk phase is likely. Later, the electronic structure, magnetic and transport properties are determined from the ground state parameters. After the structural optimizations, the half-metallic character from spin resolved band structures and local spin moments (1 μB) potentially felicitate its spintronic applications. Conservative estimates of Seebeck coefficient (~85 μV/K at 900 K), lattice thermal conductivity (2.8 W/mK at 300 K) and figure of merit (0.03 at 900 K) have also been put forward in this report. The overall structural stability, ferrimagnetism with large TC accompanied by transport properties will possibly enact the experimental realization for magnetic, thermoelectric or spintronic impressions of this material in future.
Bookmarks Related papers MentionsView impact
Physical Chemistry Chemical Physics, 2008
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RSC Advances, 2022
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Journal of Chemical Theory and Computation, Nov 13, 2012
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RSC Advances, 2016
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Chemical Physics Letters, Aug 1, 2009
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Journal of Computational Chemistry, Sep 24, 2018
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arXiv (Cornell University), Oct 1, 2015
By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew,... more By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction problems and noncovalent interactions. In particular, SCAN0-2, which includes about 79% of Hartree-Fock exchange and 50% of second-order Moller-Plesset correlation, is shown to be reliably accurate for a very diverse range of applications, such as thermochemistry, kinetics, noncovalent interactions, and self-interaction problems.
Bookmarks Related papers MentionsView impact
arXiv (Cornell University), Jul 30, 2004
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European Physical Journal B, Sep 1, 2020
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Chemical sciences journal, Jul 13, 2018
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APS March Meeting Abstracts, 2019
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Journal of Physical Chemistry B, May 1, 2004
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