Related papers: Quaternary borocarbides: a testbed for DFT for sup…
Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, the lattice dynamics, and the magnetic interactions in the Shastry-Sutherland magnet SrCu$_2$(BO$_3$)$_2$ under pressure, concentrating on…
The superconducting properties of the recently discovered double Fe$_2$As$_2$ layered high-$T_c$ superconductor RbCa$_2$Fe$_4$As$_4$F$_2$ with $T_c\approx$ 30~K have been investigated using magnetization, heat capacity, transverse-field…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
\alpha-(BEDT-TTF)2KHg(SCN)4 is considered to be in the charge-density-wave (CDW) state below 8 K. We present new magnetoresistance data suggesting that the material undergoes a series of field-induced CDW (FICDW) transitions at pressures…
We revisit the problem of a BCS superconductor in the regime where the Fermi energy is smaller than the Debye energy. This regime is relevant for low-density superconductors such as SrTiO$_3$ that are not in the BEC limit, as well as in the…
The thermal conductivity of borocarbide superconductor LuNi_2B_2C was measured down to 70 mK (T_c/200) in a magnetic field perpendicular to the heat current from H = 0 to above H_c2 = 7 T. As soon as vortices enter the sample, the…
The subcarbides B12C3 and B13C2 known for their abrasive properties, can be structurally considered as carbon inserted rhombohedral alpha-B12 and expressed as B12{C-C-C} and B12(C-B-C). Using density functional theory DFT computations, the…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
The nature of superconductivity in the dilute semiconductor SrTiO$_3$ has remained an open question for more than 50 years. The extremely low carrier densities ($10^{18}$ - $10^{20}$ cm$^{-3}$) at which superconductivity occurs suggests an…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
We study theoretically the effect of the fermion and boson densities on the superconductivity transition critical temperature $(T_c)$ of a two dimensional electron gas (2DEG), where superconductivity is mediated by a Bose-Einstein…
The multiband nature of iron pnictides gives rise to a rich temperature-doping phase diagram of competing orders and a plethora of collective phenomena. At low dopings, the tetragonal-to-orthorhombic structural transition is closely…
The temperature dependence of d-wave superconducting order for two dimensional fermions with d-wave attraction is investigated by means of the functional renormalization group with partial bosonization. Below the critical temperature T_c we…
A robust and efficient frequency dependent and non-local exchange-correlation $f_{xc}(r,r';\omega)$ is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
We address and quantify the role of non-adiabaticity ("memory effects") in the exchange-correlation (xc) functional of time-dependent density functional theory (TDDFT) for describing non-linear dynamics of many-body systems. Time-dependent…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…