• Korean Journal of Crystallography
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• v.11 no.3
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• pp.176-181
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• 2000

Computer-based atomistic simulation methods are applied to address quantitatively the crystal defect chemistry of strontium hexaaluminate, SrAl/sub 12/O/sub 19/. Our calculations show that oxygen Frenkel disorder is the dominant intrinsic defect mode to be expected in the multi-component oxide, though Schottky disorder may also exist. When La and Mg enter into SrAl/sub 12/O/sub 19/. Mg prefers to occupy Al(3)4f tetrahedral sites in the magnetoplumbite structure. Our calculations also indicate that O/sub Sr/ defect is improbable in the structure.

• Journal of the Korean Ceramic Society
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• v.36 no.12
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• pp.1335-1341
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• 1999

The electrical conductivity ($\sigma$) of TiO2 doped with 0.05-4.0mol% Nb2O5 was measured in the oxygen partial pressure range of 10-17 to 100 atm and temperature range of 1100 to 130$0^{\circ}C$ to investigate the electrical properties and defect types. The oxygen partial pressure dependence of the electrical conductivity (log$\sigma$/logPo2) above 110$0^{\circ}C$ was divided into the four regions. From these experimental results the following defect regions were proposed ; 1) Magneli phase(extended defect) 2) reduced rutile region where intrinsic defect predominates 3) nearly stoichiometric region which is independent on the oxygen partical pressure and 4) overstoichiometric region which is not observed in pure TiO2 The electrical conductivity of Nb-doped TiO2 depended on the doping content the oxygen partial pressure and the measuring tem-perature.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.11 no.6
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• pp.259-263
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• 2001

The continuum model of transient point defect dynamics to predict the concentrations of interstitial and vacancy is established by estimating expressions for the thermophysical properties of intrinsic point defects. And the point defect distribution in a Czochralski-grown 200 mm silicon crystal and the location of oxidation-induced stacking fault ring(OiSF-ring) created during the cooling of crystals are calculated by using the numerical analysis. The purpose of this paper is to show that his approach lead to predictions that are consistent with experimental results. Predicted point defect distributions by transient point defect dynamic analysis are in good qualitative agreement with experimental data under widely and abruptly varying crystal pull rates when correlated with the position of the OiSF-ring .

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.468-472
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• 2017

2차원 InSe 단일층에 존재할 수 있는 vacancy defect인 In vacancy, Se vacancy의 원자구조 및 전자구조 특성을 제일원리계산을 이용해 살펴보았다. InSe $5{\times}5$ supercell을 이용하였으며 total energy를 구해 어떤 구조가 가장 안정한지 찾았다. Relax된 결함구조들을 clean InSe와 비교하여 어떤 변화가 있었는지 특징을 분석하였다. 이러한 intrinsic 결함들이 각각 어떤 구조로 relaxation되는지 살펴보고 clean InSe와 비교해보았다. 또한 각 결함구조의 density of states (DOS), projected density of states (PDOS)와 band structure를 clean InSe와 비교해봄으로써 defect state가 어떻게 나타나는지를 찾아보았다.

• Journal of the Korean Vacuum Society
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• v.18 no.2
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• pp.127-132
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• 2009

We have investigated the intrinsic defects remaining in epitaxial GaSb layers grown on SI-GaAs substrates compared to those in bulk GaSb crystal substrate, which is a basic material of Sb-based strained-layer superlattice infrared photodetectors. From the functional dependence of the band-to-band transition energy of the photomuminescence (PL) spectra observing up to near room-temperature (250 K), the temperature parameters of [$E_o$, $\alpha$, $\beta$] of undoped GaSb crystal are determined by using the Varshni empirical equation describing the temperature variation of the bandgap energy. Additionally to the antisite-Ga ([$Ga_{Sb}$]) with an ionization energy of 29 meV that is well known to a major intrinsic defect in GaSb, epitaxial GaSb layers show a pair of deep states at the emission energy of 732/711 meV that may be related with a complex of two antisite-Ga and antisite-Sb ([$Ga_{Sb}-Sb_{Ga}$]). Based on the analysis of the temperature and the excitation-power dependences of PL, it suggests that excess-Sb substitutes Ga-site by self-diffusion and two anti sites of [$Ga_{Sb}$] and [$Sb_{Ga}$] could form as a complex of [$Ga_{Sb}-Sb_{Ga}$] in GaSb epilayers grown under Sb-rich condition.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2012.10a
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• pp.635-636
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• 2012

In the present work, investigations by high frequency resonance technique for diagnosis of defect frequencies of linear motion unit are reported. Raw vibration signature of the moving parts at different speeds of operation has been demodulated. Envelope detected spectrum is analyzed to evaluate various defect frequencies and their energy levels. Experimentally evaluated frequencies are compared with theoretically determined defect frequencies. These frequency values and their energy levels are used to monitor intrinsic condition of linear motion unit as well as to establish severity of existing/developed defects on the LM guide and inside the LM block. Relative comparisons of linear motion units of the same type are made at various operating speeds under identical conditions of operation on the basis of identified defect frequencies and severity of defects.

• Bulletin of the Korean Chemical Society
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• v.7 no.5
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• pp.341-346
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• 1986

The electrical conductivity of the system ${\alpha}-Fe_2O_3-CoO$ was measured in the temperature range 200-1000$^{\circ}C$ and PO$_{2}$ range 10$^{-7}-2{\times}10^{-1}$ atm. Possible defect models were suggested on the basis of conductivity data, which were measured as a function of temperature and of oxygen partial pressure. The observed activation energies were 0.50 eV and 1.01 eV in the low- and high-temperature regions, respectively. The observed conductivity dependences on PO$_{2}$ were ${\sigma}\;{\alpha}\;PO_2^{-1/6}$ in the PO$_{2}$ range $10^{-7}-10^{-4}$ atm and ${\sigma}\;{\alpha}\;PO_2^{-1/4}$ at PO$_{2}$ 's of $10^{-4}-2{\times}10^{-1}$ atm at temperatures from 300-1000$^{\circ}C$. An extrinsic electron conduction due to an Vo defect and an intrinsic electron conduction due to an Fei' defect were suggested at different temperature and oxygen partial pressure regions, respectively.

• Advances in nano research
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• v.16 no.1
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• pp.91-109
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• 2024

Carbon nanotubes are drawing wide attention of research communities and several industries due to their versatile capabilities covering mechanical and other multi-physical properties. However, owing to extreme operating conditions of the synthesis process of these nanostructures, they are often imposed with certain inevitable structural deformities such as single vacancy and nanopore defects. These random irregularities limit the intended functionalities of carbon nanotubes severely. In this article, we investigate the mechanical behaviour of double-wall carbon nanotubes (DWCNT) under the influence of arbitrarily distributed single vacancy and nanopore defects in the outer wall, inner wall, and both the walls. Large-scale molecular simulations reveal that the nanopore defects have more detrimental effects on the mechanical behaviour of DWCNTs, while the defects in the inner wall of DWCNTs make the nanostructures more vulnerable to withstand high longitudinal deformation. From a different perspective, to exploit the mechanics of damage for achieving defect-induced shape modulation and region-wise deformation control, we have further explored the localized longitudinal and transverse spatial effects of DWCNT by designing the defects for their regional distribution. The comprehensive numerical results of the present study would lead to the characterization of the critical mechanical properties of DWCNTs under the presence of inevitable intrinsic defects along with the aspect of defect-induced spatial modulation of shapes for prospective applications in a range of nanoelectromechanical systems and devices.

• Journal of the Korean Ceramic Society
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• v.28 no.2
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• pp.141-145
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• 1991

The effects of the melt stoichiometry on the concentration of electron and hole traps formed by intrinsic defects of LEC GaAs were studied employing DLTS measurement technique. The concentration of EL2 were varied from $10^{16}cm^{-3}$ to $10^{11}cm^{-3}$ when the arsenic atomic fraction in the melt ([As]/{[As]+[Ga]} varied from 0.5 to 0.42. Specifically, when the fraction falls below 0.46, the 띠2 concentration start to decrease sharply. For 68meV and 77/200meV traps, their concentration increase inversely with the arsenic atomic fraction and have the values in the range of TEX>$10^{15}cm^{-3}$ and $10^{14}cm^{-3}$, respectively. It is, therefore, concluded that these hole traps originated from the intrinsic acceptor defects including $GS^{AS}$.

• The Korean Journal of Ceramics
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• v.2 no.3
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• pp.131-136
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• 1996

The electrical conductivity of polycrystalline TiO2 samples was measured over the temperature range 1000°-1400℃ and from 0.21 to 10-16 atm of oxygen. Based on the excellent fit observed between the theoretically derived relatin σ3=(Aσ+B)Po2-1/2+D'σ2 and the experimental conductivity data, the nonstoichimetric defect structure of TiO2 was rationalized in terms of a defect model involving quasi-free electrons and both singly and doubly ionized oxygen vacancies. The standard enthalpy of formation for the following defect reactions in TiO2. (a) OO={{{{ { 1} over {2 } }}O2(g)+VO+e'; Δ{{{{ { H}`_{o } ^{a } }}=5.15(eV) (b) OO={{{{ { 1} over {2 } }}O2(g)+VO+2e'; Δ{{{{ { H}`_{0 } ^{ a} }}=6.30(eV) (c) VO=VO+e'; Δ{{{{ { H}`_{0 } ^{a } }}=1.15(eV) were determined from the temperature dependence of A and B obtained from the above relation and from the experimental expression between the electron mobility and temperature. The electrical conductivity of TiO2 in air below approximately 950℃ appears, on the basis of this investigation, to be impurity controlled due to the presence of aluminum rather than intrinsic conduction.