• Nuclear Engineering and Technology
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• v.37 no.3
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• pp.293-298
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• 2005

We have performed the density functional theory calculations of $UO_2$ using the spin-polarized generalized gradient approximation (SP-GGA) and the SP-GGA+U approach. The SP-GGA+U approach correctly predicts the insulating electronic structure with antiferromagnetic ordering, but the SP-GGA calculations predict metallic behavior. The cohesive properties obtained from the SP-GGA+U calculations are in good agreement with the available experimental results and previous calculations. The spin-polarized local density of states shows that the antiferromagnetic ordering of $UO_2$ is governed by 5f orbitals of uranium ion. Our calculations demonstrate that the strong correlation of U 5f electrons should be taken into account for a reliable description of $UO_2$ physics.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.94-94
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• 2010

Scanning tunneling microscopy (STM) was used to study the electronic structure of cobalt(II) tetraphenylporphyrin (CoTPP) on the Fe/W(110) substrate. Clover-like conformation of CoTPP was observed and showed bias dependent STM images. The central Co(II) ion of this porphyrin was protruded on the positive biases, but it was depressed on the negative biases. On the positive biases, the phenyl rings of CoTPP appeared to be bright contrary to the invisible pyrrole rings. These results were compared the first-principles calculations using GGA and GGA+U to elucidate the influence of the Fe substrate. GGA+U results agreed well with the experimental results; however, GGA did not. These results show that proper treatment of the on-site Coulomb repulsion of the Fe ions is crucial to describe the electronic structure of this system. By the comparison between the GGA+U calculations on the Fe substrate and the gas phase calculations, it can be noted that chemical potential shift occurred accompanying charge transfer from the Fe ions of the substrate to the pyrrole ligand of the porphyrin.

• Journal of the Korean Magnetics Society
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• v.19 no.3
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• pp.81-84
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• 2009

We examine the effect of U term (U = 3 eV) describing the Coulomb interactions between electrons on the results of electronic band structure calculations carried out for bcc Fe bulk, monolayer, and chain. We investigated the properties of the three Fe structures by using the all-electron total-energy full-potential linearized augmented plane wave method. The U term was included in the exchange - correlation functionals constructed on the basis of local density approximation (LDA) and general gradient approximation (GGA). We found that in the case of bcc Fe bulk structure inclusion of the U term leads to the overestimated values of magnetic moment on Fe atom. The values of magnetic moment calculated for Fe in monolayer and chain are in accordance with calculations in which the U term was not included. In general, for each system the calculated values of magnetic moment on Fe sites were larger when the U term was incorporated in the energy functional. In Fe bulk, the value of magnetic moment $2.54{\mu}_B$ for LDA+U larger than $2.25{\mu}_B$ for LDA.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.435-435
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• 2011

The electronic structure and various physical properties of CeO2, Ce2O3, PrO2, and Pr2O3 have been studied from the framework of Ab-initio by the all-electron projector-augmented-wave (PAW) method, as implemented VASP (Vienna Ab-initio Simulation Package). The generalized gradient approximation (GGA) with effective U (Ueff) has been used to explain the strong on-site Coulomb repulsion among the localized Ce 4f electrons. The dependence of selected observables of these materials on the Ueff parameter has been scrutinized. The studied properties contain lattice constants, density of states, and reaction energies of CeO2, Ce2O3, PrO2, and Pr2O3. For CeO2 and PrO2, the GGA(PBE)+U results are in good agreement with experimental data whereas for the computational calculationally more demanding Ce2O3 and Pr2O3 both approaches give comparable accuracy. This results represent that by choosing an appropriate Ueff it is possible to reliably describe structural and electronic properties of CeO2, Ce2O3, PrO2, and Pr2O3, which enables modeling of oxygen reduction reaction processes involving ceria-based materials.

• Asian-Australasian Journal of Animal Sciences
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• v.17 no.3
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• pp.309-312
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• 2004

We performed exon trapping in order to locate functional genes on chicken chromosomes (GGA) and to identify functional gene sequences from chicken cosmids. Sequence analysis of 100 clones revealed 17 putative exons, five of which were identified with known sequences in a gene database search: thymopoietin beta (TMPO), U5 snRNP-specific 40 kDa protein (HPRP8BP), dihydropyridine receptor alpha 1 subunit (CACNL1A3), cystein string protein (CPS) and C15orf4. We attempted to map the genes to chicken chromosomes by using FISH and linkage analysis. The chromosomal localizations were GGA1 (TMPO), GGA10 (C15orf4), GGA23 (HPRP8BP) and GGA28 (CPS) by FISH and linkage analysis, while that of CACNL1A3 was predicted to be on a microchromosome by FISH but not by linkage analysis. Comparative mapping analyses between chickens and humans for the genes revealed both known and new synteny. The syntenic conservation between GGA1 and human chromosome (HSA) 12q23 (TMPO) and between GGA10 and HSA15q25 (C15orf4), were consistent with a recent publication, while two new syntenies were observed between GGA28 and HSA20q13.3 in CPS and between GGA23 and HSA1p34-35 in HPRP8BP. The information of presently mapped genes can contribute as anchor markers based on functional genes and the construction of a comparative map.

• Proceedings of the Korean Magnestics Society Conference
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• 2013.05a
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• pp.19-20
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• 2013

Thermoelectic properties of the typical thermoelectric host materials, the tellurides and selenides, are known to be noticeably changed by their volume change due to the strain [1]. In the bismuth telluride ($Bi_2Te_3$) crystal, a substitution of rare-earth element by replacing one of the Bi atoms may cause the change of the lattice parameters while remaining the rhombohedral structure of the host material. Using the first-principles approach by the precise full potential linearized augmented plane wave (FLAPW) method [2], we investigated the Ce substitution effect on the thermoelectric transport coefficients for the bismuth telluride, employing Boltzmann's equation in a constant relaxation-time approach fed with the FLAPW wave-functions within the rigid band approximation. Depending on the real process of re-arrangement of atoms in the cell to reach the equilibrium state, $CeBiTe_3$ was found to manifest a metal or a narrow bandgap semiconductor. This feature along with the strong correlation effect originated by the 4f states of Ce affect significantly on the thermoelectric properties. We showed that the position of the strongly localized f-states in energy scale (Fig. 1, f-states are shaded) was found to alter critically the transport properties in this material suggesting an opportunity to improve the thermoelectric efficiency by tuning the external strain which may changing the location of the f-sates.

• Journal of Microbiology and Biotechnology
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• v.10 no.6
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• pp.764-769
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• 2000

The lipase gene(lip) from Bacillus stearothermophilus was recombined in vitro by utilizing the DNA shuffling technique. After four rounds of shuffling, transformation, and screening based on the initial rate of clear zone formation on a tricaprylin plate, a clone (M10) was isolated, the cell extract of which showed about 2.8-fold increased lipase activity. The DNA sequence of the mutant lipase gene (m10) showed 3 base changes, resulting in two cryptic mutations and one amino acid substitution: S113($AGC{\rightarrow}AGT$), L252 ($TTG{\rightarrow}TTA$), and G275E ($GGA{\rightarrow}GAA$). SDS-PAGE analysis revealed that the increased enzyme activity observed in M10 was partly caused by high expression of the m10 lipase gene. The amount of the expressed G275E lipase was estimated to comprise as much as 41% of the total soluble proteins of the cell. The maximum velocity ($V_{max}$) of the purified mutant enzyme for the hydrolysis of olive oil was measured to be 3,200 U/mg, which was 10% higher than that of the parental (WT) lipase (2,900 U/mg). Its optimum temperature for the hydrolysis of olive oil was $68^{\circ}C$ and it showed a typical $Ca^{2+}$-dependent thermostability, properties fo which were the same as those of the WT lipase. However, the mutant enzyme exhibited a high enantiospecificity towards (S)-naproxen compared with the WT lipase. In addition, it showed increased hydrolytic activity towards triolein, tricaprin, tricaprylin, and tricaproin.

• Current Applied Physics
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• v.18 no.12
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• pp.1465-1472
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• 2018

The magnetic and optical properties of Ce-doped ZnO systems have been widely demonstrated, but the effects of different strains of Ce-doped ZnO systems remain unclear. To solve these problems, this study identified the effects of biaxial strain on the electronic structure, absorption spectrum, and magnetic properties of Ce-doped ZnO systems by using a generalized gradient approximation + U (GGA + U) method with plane wave pseudopotential. Under unstrained conditions, the formation energy decreased, the system became stable, and the doping process became easy with the increase in the distances between two Ce atoms. The band gap of the systems with different strains became narrower than that of undoped ZnO without strain, and the absorption spectra showed a red shift. The band gap narrowed, and the red shift became weak with the increase of compressive strain. By contrast, the band gap widened, and the red shift became significant with the increase of tensile strain. The red shift was significant when the tensile strain was 3%. The systems with -1%, 0%, and 1% strains were ferromagnetic. For the first time, the magnetic moment of the system with -1% strain was found to be the largest, and the system showed the greatest beneficial value for diluted magnetic semiconductors. The systems with -3%, -2%, 2%, and 3% strains were non-magnetic, and they had no value for diluted magnetic semiconductors. The ferromagnetism of the system with -1% strain was mainly caused by the hybrid coupling of Ce-4f, Ce-5d, and O-2p orbits. This finding was consistent with Zener's Ruderman-Kittel-Kasuya-Yosida theory. The results can serve as a reference for the design and preparation of new diluted magnetic semiconductors and optical functional materials.

• Nuclear Engineering and Technology
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• v.51 no.5
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• pp.1373-1380
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• 2019

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the structural, electronic and magnetic properties of cubic thorium carbonitrides $ThC_xN_{(1-x)}$ (X = 0.03125, 0.0625, 0.09375, 0.125, 0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, we incorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchange-correlation potential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structural parameters were calculated by fitting total energy into the Murnaghan's equation of state. The lattice constants, bulk moduli, total energy, electronic band structure and spin magnetic moments of the compounds show dependence on the C/N concentration ratio. The electronic and magnetic properties have revealed non-magnetic but metallic character of the compounds. The main contribution to density of states at the Fermi level stems from the comparable spectral intensity of Th (6d+5f) and (C+N) 2p states. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDA+U approach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThN monopnictide.