• 대한화학회지
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• 제36권4호
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• pp.477-484
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• 1992

Y123 초전도체 및 Y124 초전도체 결정 구조에서 사슬과 층에 존재하는 구리의 화학결합 및 전자 성질을 반경험적 분자 궤도론인 ASED-MO로 계산하여 VEP(valence electron population), DOS(density of state) 및 COOP(crystal orbital overlap population)로써 고찰하였다. 또한 구리 원자의 환경 효과를 알아보기 위하여 하전 덩어리 모델에 수소의 점전하가 있는 경우와 점전하가 없는 경우를 도입하였다. ASED-MO 계산 결과로 부터, Y123 초전도체 및 Y124 초전도체의 사슬에 존재하는 구리 원자는 전자 받게 역할을 하며, 층에 존재하는 구리 원자는 전자 주게 역할을 한다는 것을 알 수 있었다. 점전하가 없는 Y123 초전도체 및 Y124 초전도체의 사슬에 존재하는 구리의 산화 상태는 층에 존재하는 구리의 산화 상태보다도 더 크다. Y123 초전도체의 층에 존재하는 구리 원자의 산화 상태는 Y124 초전도체의 층에 존재하는 구리 원자의 산화 상태보다도 더 크다. 그리고 Y123 초전도체의 사슬과 층에 존재하는 구리 원자는 주위 환경에 크게 영향을 받지 않으며, Y124 초전도체의 사슬과 층에 존재하는 구리 원자의 경우 Y123 초전도체와 다르게 주위 환경에 크게 영향을 받는다는 것을 알 수 있었다. 또한 Cu1-O4, Cu2-O4의 전자분포와 결합성은 Y123 초전도체와 Y124 초전도체가 다르게 나타났다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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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.

• 한국세라믹학회지
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• 제34권6호
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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.

• 한국자기학회지
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• 제13권6호
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• pp.226-230
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• 2003

제주도 지역의 특정위치를 선정하여 그 위치에서 채취한 화산암과 송이시료를 대상으로 상온에서 X-선형광법을 이용하여 시료의 화학조성을, X-선회절법과 Mossbauer분광법을 이용하여 시료에 함유된 광물, 산화철의 종류, 원자가상태와 자기적 성질을 분석하였다. 화산암과 송이시료는 SiO$_2$와 같은 규산염 광물이 주성분을 이루고 있고, olivine, pyroxene, ilmenite, hematite와 magnetite 등의 광물도 포함되어 있음을 확인하였다. 또한 화산암에 존재하는 철의 원자가 상태의 대부분은 Fe$^{2+}$이었고, 송이는 Fe$^{3+}$ 임을 알 수 있었다.

• 한국재료학회지
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• 제30권12호
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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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• 제35권5호
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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.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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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.

• 한국자기학회지
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• 제15권4호
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• pp.246-249
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• 2005

플라즈마 디스플레이(Plasma Display Panel: PDP)용 청색 형광체인 $CaMgSi_{2}O_6:Eu^{2+}(CMS:Eu^{2+})$를 고상반응(sold-state reaction)법으로 합성하였다. 합성한 재료를 실온에서부터 $1,100^{\circ}C$까지 열처리하여 photoluminescence(PL)와 EPR 측정으로 열적 안정성을 연구하였다. $CMS:Eu^{2+}$ 형광체를 대기 분위기 하에서 상온에서부터 $700^{\circ}C$까지 열처리하였을 때 PL의 변화는 없었으나, $700^{\circ}C$ 이상의 온도에서 열처리 하였을 때는 PL의 감소를 나타내었다. $700^{\circ}C$까지 PL의 안정된 거동을 보이는 것은 구조적으로 안정된 12 면체를 하고 있는 $Ca^{2+}$ 이온의 일부를 $Eu^{2+}$ 이온이 점유하고 있어 $Eu^{2+}$의 원자가 변화에 영향을 미치지 못했으나, $700^{\circ}C$이상의 PL의 감소는 $Eu^{2+}$에서 $Eu^{3+}$의 산화에 의한 것이라는 것을 EPR 흡수세기의 변화로부터 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제15권3호
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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.

• 청정기술
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• 제15권3호
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• pp.202-209
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• 2009

질소 도핑된 $WO_3$ ($WO_3$:N) 막을 반응성 RF 마그네트론 스퍼터링을 이용하여 상온에서 증착한 다음, $300^{\circ}C$에서부터 $500^{\circ}C$의 온도 구간에서 후열처리(post-annealing)하였다. $WO_3$ 내 질소 음이온은 O 2p valence state와의 mixing effect 의해 광학적 밴드갭을 줄임으로써 장파장 영역의 빛을 흡수할 수 있었다. 더욱이 $350^{\circ}C$ 이상의 후열처리에 의해 $WO_3$:N의 결정성이 크게 향상됨을 발견하였으며, 동일 온도에서 열처리된 순수한 $WO_3$ 막보다 광전기화학 특성이 휠씬 우수한 셀 성능을 가짐을 알 수 있었다.