Results 11 to 20 of about 15,550,123 (259)
Systematic studies of graphite intercalation compounds with various intercalants using a first-principles calculation [PDF]
, 2022 Graphite intercalation compounds (GICs) are formed by inserting various atoms and molecules between the layers of graphite. Among these GICs, five structures have been reported wherein a single atom M was intercalated into graphite with chemical formulae
Teruyasu, Mizoguchi +2 more
core +1 more source
Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids [PDF]
, 2013 Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth +1 more
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First-principles investigation of divalent ion sensing with cesium lead trihalides
Optical Materials: X, 2023 The first-principles calculations of the cesium lead trihalides, CsPbX3 (X = Cl, Br and I), doped with divalent ions such as Cd2+, Cu2+, Mg2+, Ni2+, Sn2+ and Zn2+ are carried out within the density functional theory to explore ion-sensing ability of ...
Tomoyuki Yamamoto +7 more
doaj +1 more source
Nitride Wide-Bandgap Semiconductors for UV Nonlinear Optics
Crystals, 2023 Nitride wide-bandgap semiconductors possess a wide tunable energy bandgap and abundant coordination anionic groups. This suggests their potential to display nonlinear optical (NLO) properties in the UV wavelength spectrum.
Shihang Li, Lei Kang
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Metals, 2021 The formation of Zn and Mg segregations at a tilt Σ5{013} grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling
Andrey Kuznetsov +3 more
doaj +1 more source
Efficient calculation of carrier scattering rates from first principles
Nature Communications, 2021 It is difficult to compute the transport properties of a broad array of complex materials both accurately and inexpensively. Here, the authors develop a computationally efficient method for calculating carrier scattering rates of semiconductors, with ...
Alex M. Ganose +5 more
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Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg3X2 (X = As, Sb, Bi)
Metals, 2021 For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first ...
Xiaofang Wang +3 more
doaj +1 more source
Crystals, 2023 Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers to compose the doped models, of which the effects are ...
Hao Ni +6 more
doaj +1 more source
First-principles calculations for attosecond electron dynamics in solids
, 2020 Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain. First-principles
Shunsuke A. Sato (9023654)
core +1 more source
Crystals, 2018 Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of gallium nitride on graphene is challenging.
Han Yan +4 more
doaj +1 more source