• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.238-239
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• 2013

We studied the thermal and electron properties of covalent one-dimensional (1D) monatomic linear chains of carbon, particularly carbyne. We found the ${\alpha}$-carbyne (Polyyne, alternating single and triple C-C bond co-existing) is more stable than ${\beta}$-carbyne (Equally-spaced based on C-C double bond) energetically. As investigation of electron density of states (EDOS), polyyne and cumulene had different electronic characteristic, which corresponding metallic and semiconducting respectively. We also calculate the phonon dispersion, phonon density of states (PDOS) and phonon transmission of carbynes.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.1207-1212
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• 2004

A model for the phonon dispersion relationship for cubic zinc sulfide structure, for example SiC, is developed in terms of two unknown force constants. Born model that incorporates bond bending and bond stretching, is used for the force constants. The force constants are determined by fitting to experimental data. Using only the nearest-neighbor coupling results in $6{\times}6$ sized dynamic matrix. The eigenvalues of dynamics matrix for each wavenumber in 3-D ${\kappa}$ space correspond to frequencies, 3 for optical phonon and 3 for acoustic phonon, which is so-called dispersion relation (${\kappa}$-${\omega}$). The density of state is determined by counting the states for each frequency bin, and the properties such as specific heat and thermal conductivity can be obtained. The specific heat is estimated on this model and compared with experiment and other models, i.e. Debye model, Einstein model and combined Debye-Einstein model. In spite of the simple bond potential model, reasonable agreements are found.

• Progress in Superconductivity and Cryogenics
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• v.26 no.1
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• pp.14-19
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• 2024

In this study, we explore the anisotropy of electron-phonon coupling (EPC) constant in epitaxially grown MgB₂ films on c-axis oriented Al₂O₃, examining its correlation with the critical temperature (T_c) and local structural disorder assessed through polarized Raman scattering. Analysis of the polarized Raman spectra reveals angle-dependent variations in the intensity of the phonon spectra. The Raman active mode originating from the boron plane, along with two additional phonon modes from the phonon density of states (PDOS) induced by lattice distortion, was distinctly observed. Persistent impurity scattering, likely attributed to oxygen diffusion, was noted at consistent frequencies across all measurement angles. The EPC values derived from the primary Raman active phonon do not significantly vary with changing observation angles, followed by that the T_c values calculated using the Allen and Dynes formula remain relatively constant across all polarization angles. Although the E_2g phonon mode plays a crucial role in the EPC mechanism, the determination of T_c values in MgB₂ involves not only electron-E_2g coupling but also contributions from other phonon modes.

• Proceedings of the Korean Vacuum Society Conference
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• 2015.08a
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• pp.191.2-191.2
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• 2015

Details of carrier dynamics in self-assembled quantum dots (QDs) with a particular attention to nonradiative processes are not only interesting for fundamental physics, but it is also relevant to performance of optoelectronic devices and the exploitation of nanocrystals in practical applications. In general, the possible processes in such systems can be considered as radiative relaxation, carrier transfer between dots of different dimensions, Auger nonradiactive scattering, thermal escape from the dot, and trapping in surface and/or defects states. Authors of recent studies have proposed a mechanism for the carrier dynamics of time-resolved photoluminescence CdTe (a type II-VI QDs) systems. This mechanism involves the activation of phonons mediated by electron-phonon interactions. Confinement of both electrons and holes is strongly dependent on the thermal escape process, which can include multi-longitudinal optical phonon absorption resulting from carriers trapped in QD surface defects. Furthermore, the discrete quantized energies in the QD density of states (1S, 2S, 1P, etc.) arise mainly from ${\delta}$-functions in the QDs, which are related to different orbitals. Multiple discrete transitions between well separated energy states may play a critical role in carrier dynamics at low temperature when the thermal escape processes is not available. The decay time in QD structures slightly increases with temperature due to the redistribution of the QDs into discrete levels. Among II-VI QDs, wide-gap CdZnTe QD structures characterized by large excitonic binding energies are of great interest because of their potential use in optoelectronic devices that operate in the green spectral range. Furthermore, CdZnTe layers have emerged as excellent candidates for possible fabrication of ferroelectric non-volatile flash memory. In this study, we investigated the optical properties of CdZnTe/ZnTe QDs on Si substrate grown using molecular beam epitaxy. Time-resolved and temperature-dependent PL measurements were carried out in order to investigate the temperature-dependent carrier dynamics and the activation energy of CdZnTe/ZnTe QDs on Si substrate.

• Nuclear Engineering and Technology
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• v.55 no.4
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• pp.1280-1286
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• 2023

MgF₂ as a moderator material has been extensively used in the beam shaping assembly (BSA) that plays an important role in the boron neutron capture therapy (BNCT). Regarded as important for applications, the thermal neutron scattering data of MgF₂ were calculated, based on the phonon expansion model. The structural properties of MgF₂ were researched by the VASP code based on the ab-initio methods. The PHONOPY code was employed to calculate the phonon density of states. Furthermore, the NJOY code was used to calculate the thermal neutron scattering data of MgF₂. The calculated inelastic cross sections plus absorption cross sections are in agreement with the available experimental data. The neutron transport in the BSA has been simulated by using a hybrid Monte-Carlo-Deterministic code NECP-MCX. The results indicated that compared with the calculation of the free gas model, the thermal neutron flux and epithermal neutron flux at the BSA exit port calculated by using the thermal neutron scattering data of MgF₂ were reduced by 27.7% and 8.2%, respectively.

• Nuclear Engineering and Technology
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• v.55 no.7
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• pp.2556-2566
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• 2023

A first-principle approach within the framework of density functional theory was employed to study the effect of vacancy defects and fission products (FPs) doping on the mechanical, electronic, and thermodynamic properties of uranium monocarbide (UC). Firstly, the calculated vacancy formation energies confirm that the C vacancy is more stable than the U vacancy. The solution energies indicate that FPs prefer to occupying in U site rather than in C site. Zr, Mo, Th, and Pu atoms tend to directly replace U atom and dissolve into the UC lattice. Besides, the results of the mechanical properties show that U vacancy reduces the compressive and deformation resistance of UC while C vacancy has little effect. The doping of all FPs except He has a repairing effect on the mechanical properties of U_1-xC. In addition, significant modifications are observed in the phonon dispersion curves and partial phonon density of states (PhDOS) of UC_1-x, Zr_xU_1-xC, Mo_xU_1-xC, and Rh_xU_1-xC, including narrow frequency gaps and overlapping phonon modes, which increase the phonon scattering and lead to deterioration of thermal expansion coefficient (α_V) and heat capacity (C_p) of UC predicted by the quasi harmonic approximation (QHA) method.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 1999.11a
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• pp.552-554
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• 1999

Phonon scattering and impact ionization models have been presented to analyze hot carrier transport in high energy region, using full band model and Fermi's golden rule. We have investigated temperature dependent properties for impact ionization process of Si using realistic energy band structures at 77K and look. The realistic full band model, obtained from the empirical pseudopotential method with local from factors, is used to calculate scattering rate. The accurate calculation of impact ionization rate requires the use of a wavevector- and frequency-dependent dielectric function ξ ( q,$\omega$). The empirical phonon scattering rate P$\sub$ph/, is given by deriving from linear function for P$\sub$ph/ versus D(E) since the phonon scattering rate is linearly depended on density of states D(E). Impact ionization rate p,, is calculated from the first principle's theory. and fitted by modified Keldysh formula having power of above 2.