Related papers: Quaternary borocarbides: a testbed for DFT for sup…
An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…
We report $^{11}$B-NMR study on Al-doped MgB$_2$ that addresses a possible mechanism for a high superconducting (SC) transition temperature ($T_c$) of $\sim 40$ K in recently discovered MgB$_2$. The result of nuclear spin lattice relaxation…
In this article we review essential natures of superconductivity in strongly correlated electron systems (SCES) from a universal point of view. After summarizing experimental results on typical materials such as high-$T_{\rm c}$ cuprates,…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
We present results for the resonant frequency shift and quality factor of disordered Nb SRF cavities driven out of equilibrium by the resonant microwave field. The theory is based on the nonequilibrium theory of superconductivity for the…
An overview of the recent efforts in point-contact (PC) spectroscopy of the nickel borocarbide superconductors RNi2B2C in the normal and superconducting (SC) state is given. The results of measurements of the PC electron- boson(phonon)…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Identifying and understanding non-BCS superconductivity remains a central challenge in condensed-matter physics. Here we focus on the Sc$_{6}$MTe$_{2}$ family (M =d-electron metal), which provides a unique platform of isostructural…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Many experiments suggest that the unidentified low temperature phase (LTP) of alpha-(BEDT-TTF)_2KHg(SCN)_4 is most likely unconventional charge density wave (UCDW). To further this identification we present our theoretical study of the…
The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical and thermodynamical properties of potentially technologically significant superconductors CuRh2S4 and CuRh2Se4 have calculated using density functional theory (DFT)…
The superconducting properties of two recently synthesized ternary silicides with unit formula $X_4$CoSi ($X=$ Nb, Ta) are investigated through \textit{ab initio} calculations combined with Eliashberg theory. Interestingly, their crystal…
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…
Delithiation of the known layered LiBC compound was predicted to induce conventional superconductivity at liquid nitrogen temperatures but extensive experimental work over the past two decades has detected no signs of the expected…
To determine the superconducting gap function of a borocarbide superconductor YNi_2B_2C, the c-axis thermal conductivity kappa_zz was measured in a magnetic field rotated in various directions relative to the crystal axes. The angular…
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…
A theory of highly correlated layered superconducting materials isapplied for the cuprates. Differently from an independent-electron approximation, their low-energy excitations are approached in terms of auxiliary particles representing…
In fermionic systems with different types of quasi-particles, attractive interactions can give rise to exotic superconducting states, as pair density wave (PDW) superconductivity and breached pairing. In the last years the search for these…