Related papers: Total energy differences between SiC polytypes rev…
Thick, high-purity semi-insulating (SI)homoepitaxial layers on Si-face 4H-SiC weregrownsystematically, with resistivity \geq 109{\Omega}-cmby maintaining high C/Si ratios 1.3-15 during growth.Comparison of secondary ion mass spectra…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density…
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
In the framework of the double folding model, we used the {\alpha}+2n and di-triton configurations for the nuclear matter density of the 6He nucleus to generate the real part of the optical potential for the system 6He+12C. As an…
Absolute total electron-ion recombination rate coefficients of argonlike Sc3+(3s2 3p6) ions have been measured for relative energies between electrons and ions ranging from 0 to 45 eV. This energy range comprises all dielectronic…
The sum-over-states (SOS) polarizabilities are calculated within the approximate independent electron theories such as the Hartree-Fock approximation and density functional models using the eigenvalues and orbitals obtained from the…
The suppression of high $p_{T}$ hadron production in heavy ion collisions is thought to be due to energy loss by gluon radiation off hard partons in a QCD medium. Existing models of QCD radiative energy loss in a color-charged medium give…
Silicon carbide (SiC) has long been a subject of study for its application in harsh environments. Existing empirical interatomic potentials for 3C-SiC show significant discrepancies in predicting the properties that are crucial in…
The isotope effects in Si$^-$ bound levels are studied using the multi-configuration Hartree-Fock ab initio approach. Large scale calculations are carried out for the $3p^3\ ^4S^o,\, ^2D^o$ and $^2P^o$ multiplets of Si$^-$ and the $3p^2\…
Energetics of Cs defects at Sigma3 grain boundaries of 3C-SiC has been studied using density functional theory to understand the role of the grain boundaries in Cs diffusion and its eventual release from the tristructural isotropic fuel…
The hyperspherical adiabatic expansion is combined with complex scaling and used to calculate the energy distributions of the particles arising from three-body decaying low-lying $^{12}$C resonances. The large distance continuum properties…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj is numerically stable and accurate…
Semi-local density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtracted the fully-nonlocal self-interaction error…
For the fully anisotropic simple-cubic Ising lattice, the critical finite-size scaling amplitudes of both the spin-spin and energy-energy inverse correlation lengths and the singular part of the reduced free-energy density are calculated by…