相关论文: Electronic stress tensor analysis of molecules in …
In the studied crystals of FeSe0.7 Te0.3 , a structural phase transition occurs in two stages. At higher temperatures, the electronic subsystem undergoes a reconstruction, leading to a significant increase in elastoresistance. 77 Se NMR…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
We present a systematic study of the high-pressure FeSe phase performed by means of the first-principle electronic structure calculations. Basing on available experimental information about the unit cell geometry we calculate the band…
We consider the problem of electron transport along a one-dimensional disordered multiple-scattering conductor, and study the electron density for all the electronic levels. A model is proposed for the reduced density matrix of the system…
We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs and lone electron pairs, may be described in terms of {\it quantum stress focusing}, i.e. the spontaneous formation of…
We study correlation functions of the energy-momentum tensor (EMT) in $(2+1)$-flavor full QCD to evaluate QGP viscosities. We adopt nonperturbatively improved Wilson fermion and Iwasaki gauge action. Our degenerate $u$, $d$ quark mass is…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
Real-time probing of electrons can uncover intricate relaxation mechanisms and many-body interactions hidden in strongly correlated materials. While experimenters have used ultrafast optical pump-probe methods in bulk materials, laser…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
A solid state electronic nanodevice is an intrinsically open quantum system, exchanging both energy with the host material and carriers with connected reservoirs. Its out-of-equilibrium behavior is determined by a non-trivial interplay…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Recently there have been several considerations by different authors of viscosity and the Green-Kubo stress correlation function from the microscopic perspective. In most of these and earlier works the atomic level stress is the minimal…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
The electron density at the separatrix ($n_{e,\mathrm{sep}}$) plays a central role in balancing energy confinement, detachment achievement, and ELM suppression in tokamaks, thereby influencing core-edge integration. To study what determines…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
Crystalline nanoporous molecular networks are assembled on the Ag(111) surface, where the pores confine electrons originating from the surface state of the metal. Depending on the pore sizes and their coupling, an antibonding level is…
We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both…
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer…