The chiral crystal is characterized by a lack of mirror symmetry and inversion center, resulting in the inequivalent right- and left-handed structures. In the noncentrosymmetric crystal structure, the spin and momentu...
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The chiral crystal is characterized by a lack of mirror symmetry and inversion center, resulting in the inequivalent right- and left-handed structures. In the noncentrosymmetric crystal structure, the spin and momentum of electrons are expected to be locked in the reciprocal space with the help of the spin-orbit interaction. To reveal the spin textures of chiral crystals, we investigate the spin and electronic structure in a p-type semiconductor, elemental tellurium, with the simplest chiral structure by using spin- and angle-resolved photoemission spectroscopy. Our data demonstrate that the highest valence band crossing the Fermi level has a spin component parallel to the electron momentum around the Brillouin zone corners. Significantly, we have also confirmed that the spin polarization is reversed in the crystal with the opposite chirality. The results indicate that the spin textures of the right- and left-handed chiral crystals are hedgehoglike, leading to unconventional magnetoelectric effects and nonreciprocal phenomena.
Antiferroelectric-to-ferroelectric transitions in squaric acid are simulated by computationally applying a static electric field. Depending on the direction of the electric field, two different metastable ferroelectri...
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Antiferroelectric-to-ferroelectric transitions in squaric acid are simulated by computationally applying a static electric field. Depending on the direction of the electric field, two different metastable ferroelectric (and piezoelectric) phases have been found. One of them corresponds to the experimentally confirmed phase, whereas the other is an optimally polarized phase. The structural details of these phases have been determined as a function of the electric field. The spontaneous polarization values of the phases are 14.5 and 20.5 μC/cm2, respectively, and are relatively high among those of the existing organic ferroelectrics.
Vacancy-type defects in Mg-implanted GaN were probed using monoenergetic positron beams. For the samples after annealing at 1300°C, the line shape parameter S and the positron lifetime increased under illuminatio...
Vacancy-type defects in Mg-implanted GaN were probed using monoenergetic positron beams. For the samples after annealing at 1300°C, the line shape parameter S and the positron lifetime increased under illumination with a 325-nm He-cd laser. The observed increase in the trapping rate of positrons by vacancies was associated with the trapping of the excited electrons by the defects. Native defects in GaN grown on Si substrate were also studied. A similar illumination effect on the positron annihilation parameters was observed for GaN with the carbon concentration of 2×1016 cm−3. From the relationship between S and the photon energy, it was found that the transition of an electron from a carbon atom to the vacancies plays an important role in the charge shift of the vacancies under illumination.
To understand the mechanistic principle of carbohydrate recognition in proteins, we propose a systematic computational modeling strategy to identify complex carbohydrate chain onto the reduced 2D free energy surface (...
To understand the mechanistic principle of carbohydrate recognition in proteins, we propose a systematic computational modeling strategy to identify complex carbohydrate chain onto the reduced 2D free energy surface (2D-FES), determined by MD sampling combined with QM/MM energy corrections. In this article, we first report a detailed atomistic simulation study of the norovirus capsid proteins with carbohydrate antigens based on ab initio QM/MM combined with MD-FEP simulations. The present result clearly shows that the binding geometries of complex carbohydrate antigen are determined not by one single, rigid carbohydrate structure, but rather by the sum of averaged conformations mapped onto the minimum free energy region of QM/MM 2D-FES.
A family of compounds built by a single molecular species, M(tmdt)2, with a metal ion, M, and organic ligands, tmdt, affords diverse electronic phases due to M-dependent interplays between d electrons in M, and π ele...
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A family of compounds built by a single molecular species, M(tmdt)2, with a metal ion, M, and organic ligands, tmdt, affords diverse electronic phases due to M-dependent interplays between d electrons in M, and π electrons in tmdt. We investigated the spin state in Pd(tmdt)2, a π-electron system without a d-electron contribution, through H1 nuclear magnetic resonance (NMR) and muon-spin resonance experiments. The temperature profiles of the NMR linewidth, relaxation rate, and asymmetry parameter in muon decay show an inhomogeneous antiferromagnetic order with moments distributed around ∼0.1μB that onsets at above 100 K. This result provides an example of the antiferromagnetic order in a pure π-electron system in M(tmdt)2, and it demonstrates that correlation among the π electrons is so strong as to give the Néel temperature over 100 K. The small and inhomogeneous moments are understandable as the crucial disorder effect in correlated electrons situated near the Mott transition.
We calculated positron annihilation parameters for mono- and di-vacancies in ternary semiconductors Al0.5Ga0.5N and In0.5Ga0.5N. It has been found that the obtained annihilation parameters are well correlated with str...
We calculated positron annihilation parameters for mono- and di-vacancies in ternary semiconductors Al0.5Ga0.5N and In0.5Ga0.5N. It has been found that the obtained annihilation parameters are well correlated with structural parameters. By constructing multiple linear regression models using selected (about 1/4 of the total) datasets as training sets in order to reduce computational cost, we could predict annihilation parameters for the rest.
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in min...
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