Jeng-Da Chai | National Taiwan University (original) (raw)

Papers by Jeng-Da Chai

Research paper thumbnail of Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

Journal of Magnetism and Magnetic Materials, Oct 1, 2019

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Research paper thumbnail of TAO-DFT investigation of electronic properties of linear and cyclic carbon chains

Scientific Reports, Aug 4, 2020

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Research paper thumbnail of Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT

ACS omega, Aug 21, 2019

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Research paper thumbnail of Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory

Scientific Reports, Feb 27, 2019

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Research paper thumbnail of Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach

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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Research paper thumbnail of Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Physical Chemistry Chemical Physics, 2008

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Research paper thumbnail of TAO-DFT fictitious temperature made simple

RSC Advances, 2022

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Research paper thumbnail of Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

Journal of Chemical Theory and Computation, Nov 13, 2012

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Research paper thumbnail of Assessment of the LFAs-PBE exchange–correlation potential for high-order harmonic generation of aligned H2+ molecules

RSC Advances, 2016

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Research paper thumbnail of The exchange energy of a uniform electron gas experiencing a new, flexible range separation

Chemical Physics Letters, Aug 1, 2009

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Research paper thumbnail of Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Journal of Computational Chemistry, Sep 24, 2018

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Research paper thumbnail of SCAN-based hybrid and double-hybrid density functionals from parameter-free models

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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Research paper thumbnail of Ab Initio Studies of Liquid and Amorphous Ge

arXiv (Cornell University), Jul 30, 2004

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Research paper thumbnail of Nonempirical double-hybrid density functional: The PBE0-2 functional

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Research paper thumbnail of Approximate density matrix functionals applied to hetero-atomic bond dissociation

European Physical Journal B, Sep 1, 2020

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Research paper thumbnail of Orbital-Free Density Functional Theory of Atoms, Molecules, and Solids

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Research paper thumbnail of TAO-DFT and its applications to carbon nanomaterials

Chemical sciences journal, Jul 13, 2018

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Research paper thumbnail of Single-electron excitations from thermally-assisted-occupation reference

APS March Meeting Abstracts, 2019

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Research paper thumbnail of Modified Statistical Treatment of Kinetic Energy in the Thomas−Fermi Model

Journal of Physical Chemistry B, May 1, 2004

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Research paper thumbnail of TAO-DFT with the Polarizable Continuum Model

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Research paper thumbnail of Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

Journal of Magnetism and Magnetic Materials, Oct 1, 2019

Bookmarks Related papers MentionsView impact

Research paper thumbnail of TAO-DFT investigation of electronic properties of linear and cyclic carbon chains

Scientific Reports, Aug 4, 2020

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT

ACS omega, Aug 21, 2019

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Research paper thumbnail of Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory

Scientific Reports, Feb 27, 2019

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach

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

Research paper thumbnail of Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

Physical Chemistry Chemical Physics, 2008

Bookmarks Related papers MentionsView impact

Research paper thumbnail of TAO-DFT fictitious temperature made simple

RSC Advances, 2022

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

Journal of Chemical Theory and Computation, Nov 13, 2012

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Assessment of the LFAs-PBE exchange–correlation potential for high-order harmonic generation of aligned H2+ molecules

RSC Advances, 2016

Bookmarks Related papers MentionsView impact

Research paper thumbnail of The exchange energy of a uniform electron gas experiencing a new, flexible range separation

Chemical Physics Letters, Aug 1, 2009

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Journal of Computational Chemistry, Sep 24, 2018

Bookmarks Related papers MentionsView impact

Research paper thumbnail of SCAN-based hybrid and double-hybrid density functionals from parameter-free models

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

Research paper thumbnail of Ab Initio Studies of Liquid and Amorphous Ge

arXiv (Cornell University), Jul 30, 2004

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Nonempirical double-hybrid density functional: The PBE0-2 functional

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Approximate density matrix functionals applied to hetero-atomic bond dissociation

European Physical Journal B, Sep 1, 2020

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Orbital-Free Density Functional Theory of Atoms, Molecules, and Solids

Bookmarks Related papers MentionsView impact

Research paper thumbnail of TAO-DFT and its applications to carbon nanomaterials

Chemical sciences journal, Jul 13, 2018

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Single-electron excitations from thermally-assisted-occupation reference

APS March Meeting Abstracts, 2019

Bookmarks Related papers MentionsView impact

Research paper thumbnail of Modified Statistical Treatment of Kinetic Energy in the Thomas−Fermi Model

Journal of Physical Chemistry B, May 1, 2004

Bookmarks Related papers MentionsView impact

Research paper thumbnail of TAO-DFT with the Polarizable Continuum Model

Bookmarks Related papers MentionsView impact