• Journal of the Korean Chemical Society
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• v.36 no.4
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• pp.477-484
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• 1992

Using semiempirical molecular orbital method, ASED-MO of extended Huckel Theory, we were investigated chemical bonds and electronic properties of Cu atom in a chain and a layer for Y123 and Y124 superconductors from VEP (valence electron population), DOS (density of state), and COOP (crystal orbital overlap population). In order to investigate environmental effects of Cu atom for Y123 and Y124 superconductors, we introduced charged cluster models with point charge and without point charge into our calculations. As a result of ASED-MO calculations, the Cu atom in the layer acts as electron acceptor and the Cu atom in the chain acts as electron donor for Y123 and Y124 superconductors. The oxidation state of Cu atom for Y123 and Y124 superconductors without point charge is higher in the chain than in the layer. The oxidation state of Cu atom in the layer for Y123 superconductor is higher than that in the layer for Y124 superconductor. The Cu atom in the layer and the chain for Y123 superconductor does not largely affect on the environmental effect. However, the Cu atom in the layer and the chain for Y124 superconductor does largely affect on it. Also, electron population and chemical bonding of Cu1-O4, Cu2-O4, and Cu1-Cu2 for Y123 superconductor are far different from Y124 superconductor.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.125.1-125.1
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• 2016

The excitonic insulator (EI), which is one of fundamental insulators, was theoretically proposed in 1967 but its material realization has not been established well. Only a few materials were proposed as EIs but their experimental evidences were indirect such as the renormalization of band dispersions or an anomaly in electrical resistivity. We conducted scanning tunneling microscopy / spectroscopy measurements and found out that $Ta_2$ $NiSe_5$, which was the most recently proposed as an EI, had a metal-insulator phase transition with the energy gap of 700 meV at 78 K. Moreover, the spatially delocalized excitonic energy level was observed within the energy gap, which could be the direct evidence of the EI ground state. Our theoretical model calculation with the order parameter of 150 meV reproduces the spectral function and the excitonic energy gap very well. In addition, experimental data shows that the band character is inverted at the valence and conduction band edges by the exciton formation, indicating that the mechanism of exciton condensation is similar to the Bardeen-Cooper-Schrieffer (BCS) mechanism of cooper pairs in superconductors.

• Journal of the Korean Ceramic Society
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• v.34 no.6
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• pp.583-590
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• 1997

The effects of Mn2O3 and Y2O3 additives on the microstructure and dielectric properties of Sr(Zr, Ti)O3 have been investigated. Powders with Sr(Zr1-xTix)O3(0$\leq$x$\leq$0.1) composition were prepared by the conventional solid state processing from commercial TiO2 and precipitation-processed ZrO2. The powders containing sintering additives of Mn2O3 and Y2O3 were compacted and then sintered at 1,55$0^{\circ}C$ for 4 h to get>97% relative density. Mn2O3 suppressed the grain growth and Y2O3 enhanced the density of sintered body. The oxidation state of Mn ions were determined by a chemical wet method and EPR spectroscopy. Mn ions were present as Mn2+ and Mn4+ in SrZrO3, while as Mn3+ and Mn4+ in Ti-substituted Sr(Zr, Ti)O3. With the substitution of Ti, the lattice parameters of SrZrO3 decreased and its dielectric constant increased with remarkable decrease in Q value. The dielectric constant of Sr(Zr, Ti)O3 was in the range of 30 to 40, Q values 1,200~5,400 at 6 GHz and temperature coefficient of resonant frequency -67~100 ppm/K.

• Journal of the Korean Magnetics Society
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• v.13 no.6
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• pp.226-230
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• 2003

In this study, we analyzed the volcanic rock and scoria samples taken from special sites of Jeju island in two ways at the room temperature. One is the analysis of the chemical composition using X-ray fluorescence spectrometer, the other is the analysis of minerals in the samples, oxidized iron's genus, valence state and magnetic properties using X-ray diffractometry and Mossbauer spectroscopy. We believe that the volcanic rock and scoria samples are chiefly made of silicate minerals, like SiO$_2$, and they also have olivine, pyroxene, ilmenite, hematite and magnetite. The major Fe fractions of the volcanic rock samples are 2+ charge state and those of the scoria samples are 3+ charge state.

• Korean Journal of Materials Research
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• v.30 no.12
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• pp.666-671
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• 2020

The electronic structure and magnetic properties of chalcopyrite (CH) AlGaAs2 with dopant Mn at 3.125 and 6.25 % concentrations are investigated using first-principles calculations. The CH AlGaAs2 alloy is a p-type semiconductor with a small band-gap. The AlGaAs2:Mn shows that the ferromagnetic (FM) state is the most energetically favorable one. The Mn-doped AlGaAs2 exhibits FM and strong half-metallic ground states.The spin polarized Al(Ga,Mn)As2 state (Al-rich system) is more stable than the (Al,Mn)GaAs2 state (Ga-rich system), which has a magnetic moment of 3.82mB/Mn. The interaction between Mn-3d and As-4p states at the Fermi level dominates the other states.The states at the Fermi level are mainlyAs-4p electrons, which mediate strong interaction between the Mn-3d and As-4p states. It is noticeable that the FM ordering of dopant Mn with high magnetic moment originates from the As(4p)-Mn(3d)-As(4p) hybridization, which is attributed to the partially unfilled As-4pbands. The high FM moment of Mn is due to the double-exchange mechanism mediated by valence-band holes.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1422-1432
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• 2014

Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.188.1-188.1
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• 2015

For present investigation Fe/MgO/Fe/Co multilayer stack is grown on Si substrate using e-beam evaporation in ultrahigh vacuum. This stack is irradiated perpendicularly by 120 MeV $Ag^{8+}$ at different fluences ranging from $1{\times}10^{11}$ to $1{\times}10^{13}ions/cm^2$ in high vacuum using 15UD Pelletron Accelerator at Inter University Accelerator Centre, New Delhi. Magnetic measurements carried out on pre and post irradiated stacks show significant changes in the shape of perpendicular hysteresis which is relevant with previous observation of re-orientation of magnetic moment along the direction of ion trajectory. However increase in plane squareness may be due to the modification of interface structure of stacks. X-ray reflectivity measurements show onset of interface roughness and interface mixing. X-ray diffraction measurements carried out using synchrotron radiation shows amorphous nature of MgO and Co layer in the stack. Peak corresponding body centered Fe [JCPDS-06-0696] is observed in X-ray diffraction pattern of pre and post irradiated stacks. Peak broadening shows granular nature of Fe layer. Estimated crystallite size is $22{\pm}1nm$ for pre-irradiated stack. Crystallite size first increases with irradiation then decreases. Structural quality of these stacks was further studied using transmission electron microscopic measurements. Thickness from these measurements are 54, 36, 23, 58 and 3 nm respectively for MgO, Fe, MgO, Fe+Co and Au layers in the stack. These measurements envisage poor crystallinity of different layers. Interfaces are not clear which indicate mixing at interface. With increase fluence mixing and diffusion was increased in the stack. X-ray absorption spectroscopic measurements carried out on these stacks show changes of Fe valence state after irradiation along with change of O(2p)-metal (3d) hybridized state. Valence state change predicts oxide formation at interface which causes enhanced in-plane magnetization.

• Journal of the Korean Magnetics Society
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• v.15 no.4
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• pp.246-249
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• 2005

The blue-color emitting phosphor powder, $CaMgSi_{2}O_6:Eu^{2+}(CMS:Eu^{2+})$ was synthesized by the solid-state reaction method. The synthesized powder was annealed from room temperature to $1,100^{\circ}C$ in air. Its PL property and valence state of Eu atoms was measured by the photoluminescence (PL) and the electron paramagnetic resonance (EPR) spectrometers, respectively. The PL intensity was stable to $700^{\circ}C$, but drastically decreased to $1,100^{\circ}C$. The behavior of EPR intensity was very similar to the PL intensity. The EPR measurement showed that decreased intensity of the PL was caused to the oxidation from the ion $Eu^{2+}$ to $Eu^{3+}$ ions. The EPR spectrometer was powerful as a tool that could distinguish between the valence states of Eu atom as a dopant in various phosphors.

• Bulletin of the Korean Chemical Society
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• v.15 no.3
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• pp.256-260
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• 1994

Perovskite type oxides of the $Sr_xHo_{1-x}FeO_{3-y}$ system with compositions of x=0.00, 0.25, 0.50, 0.75, and 1.00 have been prepared at 1200$^{\circ}$C in air. X-ray powder diffraction assigns the compositions with x=0.00 and 0.25 to the orthorhombic crystal system and those with x=0.50, 0.75, and 1.00 to the cubic one. The unit cell volumes of solid solutions increase with x in the system. Nonstoichiometric chemical formulas were determined by Mohr salt titration. The mole ratio of $Fe^{4+}$ ions to total iron ions and the concentration of oxygen ion vacancies increase with x. Mossbauer spectra for the compositions of x= 0.00, 0.25, and 0.50 show six lines indicating the presence of $Fe^{3+}$ ions in the octahedral site. However, the presence of $Fe^{4+}$ ions may also be detected in the spectra for the compositions with x=0.25 and x=0.50. In the compositions with x=0.75 and 1.00, single line patterns show also the mixed valence state of $Fe^{3+}$ and $Fe^{4+}$ ions. The electrical conductivity in the temperature range of -100$^{\circ}$C to 100$^{\circ}$C under atmospheric air pressure increases sharply with x but the activation energy decreases with the mole ratio of $Fe^{4+}$ ion. The conduction mechanism of the perovskite system seems to be hopping of the conduction electrons between the mixed valence iron ions.

• Clean Technology
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• v.15 no.3
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• pp.202-209
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• 2009

N-incorporated $WO_3$ ($WO_3$:N) films were synthesized using a reactive RF magnetron sputtering on unheated substrate and then post-annealed at different temperatures from 300 to $500^{\circ}C$ in air. The N anion narrowed optical band gap, due to its mixing effect with the O 2p valence states. Furthermore, it was found that the crystallinity of the $WO_3$:N films was significantly improved by the post-annealing at $350^{\circ}C$ and higher. As a result, the $WO_3$:N films exhibited much better photoelectrochemical performance, compared with pure $WO_3$ films post-annealed at the same temperature.