Related papers: Density Functional Theory for Plasmon-Assisted Sup…
Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
We present a minimal theory of superconductivity enhancement in ferroelectric-type materials. Simple expressions for the optical mode responsible for the soft mode transition are assumed. A key role is played by the anharmonic phonon…
Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
Light-matter interactions have generated considerable interest as a means to manipulate material properties. Light-induced superconductivity has been demonstrated using pulsed lasers. An attractive alternative possibility is to exploit…
The dielectric function method for superconductivity has been applied to SrTiO$_{3}$ accounting for the non-parabolic dispersion of charge carriers in the conduction band and for the dispersion of optical phonons based on density functional…
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. However, the behaviour of these materials under extreme…
We investigate the isotope effect on the London penetration depth of a superconductor which measures $n_S/m^*$, the ratio of superfluid density to effective mass. We use a simplified model of electrons weakly coupled to a single phonon…
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of…
We show that a simple gravitational theory can provide a holographically dual description of a superconductor. There is a critical temperature, below which a charged condensate forms via a second order phase transition and the (DC)…
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…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
We develop a theory of electron tunneling accompanied by carrier-carrier scattering in graphene - insulator - graphene heterostructures. Due to the dynamic screening of Coulomb interaction, the scattering-aided tunneling is resonantly…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
We report the first clear observation of interfacial superconductivity on top of FeTe(FT) covered by one quintuple-layer Bi$_2$Te$_3$(BT) forming van-der-Waals heterojunction. Both transport and scanning tunneling spectroscopy measurements…
We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using the density functional theory (DFT) formalism. Most of…
Recently, charge density fluctuations or charge fluxes attract strong interests in understanding the unconventional superconductivity. In this paper, a new emergent configuration in cuprates is identified by density functional theory…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…