Related papers: Density Functional Theory for Plasmon-Assisted Sup…
We show that non-damped acoustic plasmons exist in single wall carbon nanotubes (SWCNT) and propose that the non-damped acoustic plasmons may mediate electron-electron attraction and result in superconductivity in the SWCNT. The…
The superconducting transition in the layered organic compound \alpha-(BEDT-TTF)_2KHg(SCN)_4 has been studied in the two hydrostatic pressure regimes where a charge-density wave is either present or completely suppressed. Within the…
The superconducting transition temperature Tc has earlier been correlated with coherence length and effective mass for a series of heavy Fermion (HF) materials at atmospheric pressure. Here, a further physical property, the dc electrical…
We introduce below the concept of defecton, and describe briefly the electron polaron effect, the clustering of defectons, and also the defecton mechanism of superconductivity. It is shown that in the case of high-temperature…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
The charge transfer compound (BEDT-TTF)$_2$Ag(CF$_3$)$_4$(TCE) crystallizes in three polymorphs with different alternating layers: While a phase with a $\kappa$ packing motif has a low superconducting transition temperature of $T_c=2.6$ K,…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
We present the current-density functional theory for the superconductor immersed in the magnetic field. The order parameter of the superconducting state, transverse component of the paramagnetic current-density, and electron density are…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understand the rationale for this observation. The critical…
We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density functional theory (DFT) in the local density approximation (LDA) due to large non-local correlation effects. We…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
The strong coupling Eliashberg theory plus vertex correction is used to calculate maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, crossover behaviors are found when…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
High pressure serves as a path finding tool towards novel structures, including those with very high Tc.The superconductivity in sulfur hydrides with record value (203 K) is caused by the phonon mechanism. However, the picture differs from…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
We develop a theory of superconducting pairing in low-density Strontium titanate due to quadratic coupling of electron density to soft transverse optical phonons. It leads to static attractive potential between electrons which decay length…
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…
We study two mechanisms for enhancing the superconducting transition temperature Tc by nonmagnetic disorder in both conventional (sign-preserving gaps) and unconventional (sign-changing gaps) superconductors (SC). In the first scenario,…
We investigate the behavior of the superconducting transition temperature within a previously developed BCS-Bose Einstein crossover picture. This picture, based on a decoupling scheme of Kadanoff and Martin, further extended by Patton, can…