Related papers: Quaternary borocarbides: a testbed for DFT for sup…
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the spin-orbit coupling interaction. Even in the absence of a spin…
The superconducting energy gap and quasiparticle density of states (DOS) is measured by means of Andreev-reflection spectroscopy in normal metal - superconductor point contacts. It is found that both in paramagnetic and in…
We investigate low-temperature electronic properties of the nondimeric organic superconductor $\beta^{\prime\prime}$-(BEDT-TTF)$_4$[(H$_3$O)Ga(C$_2$O$_4$)$_3$]PhNO$_2$. By examining ultrasonic properties, charge disproportionation (CD)…
Probing the dynamics of superconducting transitions induced by strong electromagnetic fields is vital to designing high power devices leveraging these materials. The development of high temperature superconductors (HTS) is particularly…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
We study new superconductor candidates in functionalized MXenes Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ with $\textit{ab initio}$ calculations based on density functional theory for superconductors (SCDFT). The superconducting…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…
We study the effects of quasiparticle interactions on disorder-induced localization of Dirac-like nodal excitations in superconducting high-$T_c$ cuprates. As suggested by the experimental ARPES and terahertz conductivity data in…
Previous theoretical studies on superconductivity were focused on the static states and adiabatic processes. Quantum mechanics simulations of time-dependent processes in superconductors were rarely performed previously. Here we use…
Using density functional theory we investigate the occurrence of superconductivity in AC$_6$ with A=Mg,Ca,Sr,Ba. We predict that at zero pressure, Ba and Sr should be superconducting with critical temperatures (T$_c$) 0.2 K and 3.0 K,…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The local electric field gradients and magnetic dynamics of TaSb$_2$ have been studied using $^{121}$Sb, $^{123}$Sb, and $^{181}$Ta nuclear quadrupole resonance (NQR) with density functional theory (DFT) calculations using XRD-determined…
Point-contact (PC) investigations on the title compound in the normal and superconducting (SC) state (Tc=10,6 K) are presented. The temperature dependence of the SC gap of TmNi2B2C determined from Andreev-reflection (AR) spectra using the…
Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…
We explore both experimental and theoretical aspects of the superconducting properties in the distinctive layered caged compound, Ba$_{3}$Ir$_{4}$Ge$_{16}$. Our approach integrates muon spin rotation and relaxation ($\mu$SR) measurements…
We have recently proposed the s+g wave model for superconducting borocarbides. In spite of a substantial s-wave component, this order parameter exhibits the H^1/2 dependent specific heat and a thermal conductivity linear in H in the vortex…
We report high-resolution specific heat measurements on the quasi-2D organic superconductor $\kappa$-(BEDT-TTF)$_2$Cu(NCS)$_2$, performed by using a most sensitive ac-modulation technique. The main observations are (i) a discontinuity at…
The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) Dirac-Coulomb Hamiltonian and a modern…
We present here an overview of thermal conductivity behavior in magnetic superconductors: rare-earth nickel borocarbide intermetallic compounds, RNi_{2}B_{2}C, and the 2122 rare-earth rutheno-cuprates. The borocarbide family of…