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Starting from the total energy expressions within density functional theory, we are able to perform a comparison of several currently used charged-defect finite-size supercell correction schemes in a unified manner. This approach also…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
In this note we revisit the analysis performed in arXiv:2305.07217 of odd-parity perturbations around static and spherically symmetric black holes in Einsteinian Cubic Gravity (ECG). We show that the additional propagating modes always have…
We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic effects…
We study a generic cavity-QED system where a set of (artificial) two-level dipoles is coupled to the electric field of a single-mode LC resonator. This setup is used to derive a minimal quantum mechanical model for cavity QED, which…
We present a study of charge density wave (CDW) ordering in CeTe$_3$ at room temperature using a scanning tunneling microscope and Raman spectroscopy. Two characteristic CDW ordering wavevectors obtained from the Fourier analysis are…
While many physical properties of graphene can be understood qualitatively on the basis of bare Dirac bands, there is specific evidence that electron-electron (EE) and electron-phonon (EP) interactions can also play an important role. We…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
A self-consistent particle-in-cell simulation study is performed to investigate the effect of driving frequency on the electric field non-linearity, electron heating mechanism and electron energy distribution function (EEDF) in a low…
We present a complex-valued electric field model for experimentally observed cavity transmission in coherent cavity-enhanced (CE) multiplexed spectroscopy (i.e., dual-comb spectroscopy, DCS). The transmission model for CE-DCS differs from…
Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…
We consider theoretically a semiconductor nanostructure embedded in one-dimensional microcavity and study the modification of its electron energy spectrum by the vacuum fluctuations of the electromagnetic field. To solve the problem, a…
In the presence of quantum gravity fluctuations (space-time foam), the CPT operator may be ill-defined. Its perturbative treatment leads to a modification of the Einstein-Podolsky-Rosen correlation of the neutral meson system by adding an…
We develop the effective field theory (EFT) of perturbations in the context of scalar-tensor theories with a spacelike scalar profile on arbitrary black hole backgrounds. Our construction of the EFT is based on the fact that in the unitary…
Due to presence of magnetic field gradient needed for coherent spin control, dephasing of single-electron spin qubits in silicon quantum dots is often dominated by $1/f$ charge noise. We investigate theoretically fluctuations of ground…
A quantum dipole interacting with an optical cavity is one of the key models in cavity quantum electrodynamics (cavity-QED). To treat this system theoretically, the typical approach is to truncate the dipole to two levels. However, it has…
The Pb/Si(111) thin films were simulated within the density functional theory (DFT). The well-known Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA) and its recent nonempirical successor Wu-Cohen (WC)…
Magnetic impurities in strongly correlated electronic systems serve as sensitive probes to a wide range of many-body quantum phenomena. Broken symmetries in such a system can lead to inequivalent lattice sites, and magnetic impurities may…