• Korean Journal of Materials Research
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• v.29 no.8
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• pp.477-482
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• 2019

The magnetic properties and electronic structures of the B20 crystal structure MnGe and MnSi were investigated using the density functional theory with local density approximation. The low symmetry of the B20 crystal structure plays a very important role to make electromagnetic characteristics of these materials. The important result of the calculations is that it can be observed the appearance of a pair of gaps in the density of states near the Fermi level in both compounds. These features are results from d-band splitting by the low symmetry of the crystal field from B20 crystal structure. It can be seen that there is half-metallic characteristics from the density of states in both compounds. The calculation shows that the value of magnetic moment of MnGe is 5 times bigger than that of MnSi even though they have same crystal structure. The electronic structures of paramagnetic case have a very narrow indirect gap just above the Fermi level in both compounds. These gaps acquire some significance in establishing the stability of the ferromagnetic states within the local density approximation. Calculation shows that the Mn 3d character dominates the density of states near the Fermi level in both materials.

• Molecules and Cells
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• v.45 no.7
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• pp.495-501
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• 2022

Leucine dehydrogenase (LDH, EC 1.4.1.9) catalyzes the reversible deamination of branched-chain L-amino acids to their corresponding keto acids using NAD⁺ as a cofactor. LDH generally adopts an octameric structure with D4 symmetry, generating a molecular mass of approximately 400 kDa. Here, the crystal structure of the LDH from Pseudomonas aeruginosa (Pa-LDH) was determined at 2.5 Å resolution. Interestingly, the crystal structure shows that the enzyme exists as a dimer with C2 symmetry in a crystal lattice. The dimeric structure was also observed in solution using multiangle light scattering coupled with size-exclusion chromatography. The enzyme assay revealed that the specific activity was maximal at 60℃ and pH 8.5. The kinetic parameters for three different amino acid and the cofactor (NAD⁺) were determined. The crystal structure represents that the subunit has more compact structure than homologs' structure. In addition, the crystal structure along with sequence alignments indicates a set of non-conserved arginine residues which are important in stability. Subsequent mutation analysis for those residues revealed that the enzyme activity reduced to one third of the wild type. These results provide structural and biochemical insights for its future studies on its application for industrial purposes.

• Korean Journal of Crystallography
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• v.11 no.3
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• pp.173-175
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• 2000

Computational technique, based on the minimization of the crystal energy with respect to atomic coordinates, are shown to reproduce successfully complex crystal structure, in this case, strontium hexaaluminate magnetoplumbite, SrAl/sub 12/O/sub 19/. The experimental crystal structure and symmetry of the complex material is well reproduced with our potential models and some crystal physical properties are calculated.

• Korean Journal of Crystallography
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• v.12 no.4
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• pp.227-232
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• 2001

Structure-physical properties relationships for Aurivillius ceramics are discussed, with empha-sis in symmetry considerations. Single-crystal materials and polycrystal ceramics are analysed. Electric and magnetic coupling properties are considered. Colour Symmetry Groups and Texture Analysis tool are emploed. Symmetry conditions for polarisation vectors and inverse pole figures related to Aurivillius phases are given. The influence of crystallographic texture of the physical properties of polycrystalline Aurivillius ceramics is evaluated.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.33 no.4
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• pp.158-164
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• 2023

The meaning of the diamond crystal structure and the formative beauty of the crystal form were designed from a new perspective and expressed in jewelry. In this study, we examined the literature on the crystal structure of diamonds and analyzed cases of jewelry design based on the formative characteristics of diamond crystal structure. we newly interpreted the meaning and value of diamond crystal structure, and studied the figurative design that can show the aesthetic effect of the crystal structure by designing the diamond crystal structure as jewelry. By presenting jewelry designs that take advantage of the symmetry effect of the diamond crystal structure and the repetition of the sculptural beauty, we hope that the fundamental beauty and cultural meaning of gemstones will be re-recognized.

• Journal of the Korean Ceramic Society
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• v.25 no.6
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• pp.694-698
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• 1988

Pb(Zr, Ti)O3-Pb(Co, Nb)O3 systems were investigated by x-ray diffraction method. System contains rhombohedral, tetragonal, and pseudocubic structures at room temperature. Crystal symmetry was changed from 4-fold symmetry to 3-fold symmetry by substituting Pb(Co1/3, Nb2/3)O3 ; PCN, to Pb(Zr0.52, Ti0.48)O3 ; PZT. As the substituted PCN concentration was increased, an increase in a-axis direction and a decrease in c-axis in the perovskite structure were occurred simultaneously, so that the crystal symmetry was changed into such way. In the higher sinteringtemperatures, the unit cell distortions occurred rather in the lower substitution range of PCN. The ferroelectric properties were maximized at the region that tetragonal and rhombohedral or pseudocubic structures were coexist.

• Ceramist
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• v.22 no.4
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• pp.350-356
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• 2019

Recently, transition metal dichalcogenide (TMDC) monolayers have been the subject of research exploring the physical phenomenon generated by low dimensionality and high symmetry. One of the keys to understanding new physical observations is the electronic band structure of 2D TMDCs. Angle-resolved photoelectron spectroscopy (ARPES) is, to this point, the best technique for obtaining information on the electronic structure of 2D TMDCs. However, through ARPES research, obtaining the long-range well-ordered single crystal samples always proves a challenging and obstacle presenting issue, which has been limiting towards measuring the electronic band structures of samples. This is particularly true in general 2D TMDCs cases. Here, we introduce the approach, with a mathematical framework, to overcome such ARPES limitations by employing the high level of symmetry of 2D TMDCs. Their high symmetry enables measurement of the clear and sharp electronic band dispersion, which is dominated by the band dispersion of single-crystal TMDCs along the two high symmetry directions Γ-K and Γ-M. In addition, we present two important studies and observations for the direct measuring of the exciton binding energy and charge transfer of 2D TMDCs, both being established by the above novel approach.

• Journal of the Korean Chemical Society
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• v.14 no.1
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• pp.119-122
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• 1970

In those six kinds of diamine salt crystal of which their structures had already been determined up to date, commonly one molecule of diamine and two molecules of acid were combined; although the crystal of benzidine perchlorate, only one molecule each of benzidine and perchloric acid were combined. At the case of benzidine perchlorate, one molecule acts as the role of two molecules by coincidence of the center of symmetry point of both the lattice and molecule, and perchlorate ion is locating symmetrically between two -$NH_2$ groups of different benzidine molecule, therefore benzidine and acid could be combined together with 1:1 by mole ratio. When forming the salt with diamine and acid, the combining mole ratio would be determined in accordance with the relationship between the symmetry element that presented by the space group and the symmetry element of diamine salt melecule.

• Bulletin of the Korean Chemical Society
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• v.6 no.1
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• pp.7-11
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• 1985

The crystal structure of phlorizin, a ${\beta}$ -D-glucopyranoside of a flavonoid dihydrochalcone phloretin, has been determined by single crystal diffraction methods using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with Cu $K{\alpha}$ radiation from a crystal with space group symmetry $P2_12_12_1$ and unit cell parameters a = 4.9094 (2), b = 19.109 (1), c = 23.275 (4) $\AA$. The structure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.047 for the 1697 observed reflections. The dihydrochalcone moiety is flat and fully extended. The glucose ring has the $^4C_1$ chair conformation and the conformation of the primary alcohol group is gauche-gauche. The crystal packing is dominated by an extensive hydrogen bonding pattern. There are one strong and two weak intramolecular hydrogen bonds in the phlorizin molecule.

• Korean Journal of Crystallography
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• v.12 no.3
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• pp.150-156
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• 2001

Nea-inositol is triclinic P???, with a =4.799(1), b=6.520(1), c=6.505(1) Å, α=70.61(1), β=69.41(1), γ=73.66(1)°, Z=1, molecular symmetry ???. Scyllo-inositol, from A, is monoclinic, P2₂/c, with a=5.089(1), c=11.948(2)Å, β=116.98(2)°, Z=2, molecular symmetry ???. Form B is triclinic, P???, with a=6.725(1), b=6.797(1), c=8.635(2)° Å, α=95.45(2), β=99.49(2), γ=99.19(2)°, Z=2, molecular symmetry ???. This crystal structure is pseudo-monoclinic, having two centrosymmetrical molecules with the almost identical conformation and orientation in the crystal lattice. The molecules have the expected chair conformations with puckering parameters of Q=0.609(2)Å for n대, 0.581(2)Å for Scyllo-A, and 0.566(2) Å for Scyllo-B. The bond lengths and angles are normal, C-C, 1.505 to 1.531 8A, C-O, 1.415 to 1.440 Å, C-C-C, 108.2 to 112.9°. The molecules are linked by systems of finite and infinite chains of hydrogen bonds.