Related papers: Exceptionally strong phonon scattering by B substi…
The role of doping in tailoring thermal transport in semiconductors is critical for efficient thermal management in electronic devices. While the effects of doping have been extensively studied to tune electrical properties, its impact on…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
SiC is a robust semiconductor material considered ideal for high-power application due to its material stability and large bulk thermal conductivity defined by the very fast phonons. In this paper, however, we show that both…
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity ($\kappa_l$) of ZrB$_2$ and HfB$_2$ are reported. These defects challenge the conventional understanding that associates larger impacts to…
In a prior study of the boron isotope effect on the transition temperature ($T_c$) of $R$Ni$_2$B$_2$C ($R$ = Y, Lu) system, a positive isotope effect was observed, e.g., $T_{c}(^{10}B)> T_{c}(^{11}B)$. BCS theory predicts that the…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
We present a combined density-functional-perturbation-theory and inelastic neutron scattering study of the lattice dynamical properties of YNi2B2C. In general, very good agreement was found between theory and experiment for both phonon…
The influence of (non-magnetic and magnetic) impurities on the transition temperature of a d-wave superconductor is studied anew within the framework of BCS theory. Pairing interaction decreases linearly with the impurity concentration.…
We investigate the dispersion and temperature dependence of a number of phonons in the recently discovered superconductor CaC6 utilizing inelastic x-ray scattering. Four [00L] and two ab-plane phonon modes are observed, and measured at…
In the pursuit of advanced ceramic materials with exceptional irradiation-resistance and high-temperature tolerance for nuclear applications, compositionally complex carbides (CCCs) have emerged as a highly promising class of candidate…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…
Density functional calculations are used to investigate the effects of partial substitutional alloying of the B site in MgB2 with C and Be alone and combined with alloying of the Mg site with Cu. The effect of such substitutions on the…
High-purity cubic silicon carbide possesses the second-highest thermal conductivity among large-scale crystals, surpassed only by diamond, making it crucial for practical applications of thermal management. Recent theoretical studies…
We study coherent backscattering phenomena from single and multiple stacking faults (SFs) in 3C- and 4H-SiC within density functional theory quantum transport calculations. We show that SFs give rise to highly dispersive bands within both…
Hexagonal BC$_{2}$N is a superhard material recently identified to be comparable to or even harder than cubic boron nitride (c-BN) due the full $sp^3$ bonding character and the higher number of C-C and B-N bonds compared to C-N and…
Unconventional features in superconductivity are revealed by responses to impurity scattering. We study non-magnetic impurity effects in a three-dimensional topological superconductor, focusing on an effective model (massive Dirac…
Because of high surface-to-volume ratio, the most prominent size effect limiting thermal transport originates from phonon-surface scattering in nanostructures. Herein we propose the mechanism of phonon scattering by the bond strength…