Related papers: Quaternary borocarbides: a testbed for DFT for sup…
We have investigated the critical temperature behavior in periodic superconductor/ ferromagnet (S/F) multilayers as a function of the ferromagnetic layer thickness $d_f$ and the interface transparency. The critical temperature $T_c(d_f)$…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…
We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of…
We report the $^{121/123}$Sb-NMR/nuclear quadrupole resonance (NQR) measurements on the newly-discovered superconductor BaTi$_2$Sb$_2$O with a two-dimensional Ti$_2$O square-net layer formed with Ti$^{3+}$ (3$d^1$). NQR measurements…
It is well known that cellular dynamical mean-field theory (CDMFT) leads to the artificial breaking of translation invariance. In spite of this, it is one of the most successful methods to treat strongly correlated electrons systems. Here,…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
We show that by nullifying the short-wave response to the long-wave excitation (local-field-effects), the adiabatic time-dependent density-functional theory (TDDFT) of optics of semiconductors and insulators can be brought into excellent…
Metals interacting via short-range antiferromagnetic fluctuations are unstable to sign-changing superconductivity at low temperatures. For the cuprates, this leading instability leads to the well known $d-$wave superconducting state.…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…
With infrared spectroscopy we studied the out-of-plane ($c$-axis) response of the iron arsenide superconductor ACa$_2$Fe$_4$As$_4$F$_2$ (A = Rb,Cs) which has a bilayer structure similar to the high $T_c$ cuprates YBa$_2$Cu$_3$O$_7$ (YBCO)…
A platform that serves as an ideal playground for realizing ``high'' temperature superconductors are materials where the electrons' kinetic energy is completely quenched, and interactions provide the only energy scale in the problem for…
Recently, Snider et al (2020 Nature 586 373) reported on the observation of superconductivity in highly-compressed carbonaceous sulfur hydride, $H_x$$(S,C)_y$. The highest critical temperature in $H_x$$(S,C)_y$ by 5 K exceeds previous…
Symmetry-breaking electronic phase in unconventional high-temperature (high-Tc) superconductors is a fascinating issue in condensed-matter physics, among which the most attractive phases are charge density wave (CDW) phase with four…
For unconventional heavy Fermion superconductors, typified by UBe_13, the superconducting transition temperatures Tc are shown to correlate with a characteristic energy hbar^2 /(m* xi^2), m* being the effective mass and xi the coherence…
The phenomenon of high temperature superconductivity, approaching room temperature, has been realized in a number of hydrogen-dominant alloy systems under high pressure conditions1-12. A significant discovery in reaching room temperature…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
The superconductivity in the rare-earth transition metal ternary borides $R$RuB$_2$ (where $R$ = Lu and Y) has been investigated using muon-spin rotation and relaxation. Measurements made in zero-field suggest that time-reversal symmetry is…