Related papers: First-Principles Study of the Temperature Dependen…
The thermal evolution of a few thermodynamic properties of the nuclear surface like its thermodynamic potential energy, entropy and the symmetry free energy are examined for both semi-infinite nuclear matter and finite nuclei. The…
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
Epitaxial FeRh(100) films (CsCl structure, $\sim 10\ ML\ $ thick), prepared {\it in-situ} on a W(100) single crystal substrate, have been investigated via valence band and core level photoemission. The presence of the temperature-induced,…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
We study the temperature dependence of the single particle spectral function as well as of the dynamical spin and charge structure factors for the one-dimensional Hubbard model using the finite temperature auxiliary field quantum Monte…
The electronic quasiparticle spectrum of a ferromagnetic film is investigated within the framework of the s-f model. Starting from the exact solvable case of a single electron in an otherwise empty conduction band being exchange coupled to…
The optimally doped 122 iron-based superconductor Ba(0.6)K(0.4)Fe2As2 has been studied by 57Fe Moessbauer spectroscopy versus temperature ranging from 4.2 K till 300 K with particular attention paid to the superconducting transition around…
The temperature-driven reorientation transition which, up to now, has been studied by use of Heisenberg-type models only, is investigated within an itinerant-electron model. We consider the Hubbard model for a thin fcc(100) film together…
The infinite-dimensional Hubbard model is studied by means of a modified perturbation theory. The approach reduces to the iterative perturbation theory for weak coupling. It is exact in the atomic limit and correctly reproduces the…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
We report on a systematic temperature dependent X-band electron paramagnetic resonance (EPR) study of nano-sized graphite particles prepared by ball-milling. In as-prepared samples a very intense and sharp EPR resonance at $g=2.0035$ has…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety…
We present a comprehensive analysis of hot and dilute isospin-asymmetric nuclear matter employing the temperature-dependent effective-relativistic mean-field theory (E-RMF). The E-RMF is applied to study the effect of $\delta$ and…
The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…
In this article, we present an emerging field of quantum chemistry at finite temperature. We discuss its recent developments on both theoretical and experimental fronts.We describe and analyze several experimental investigations related to…
Ultracold gases of highly magnetic lanthanide atoms have enabled the realisation of dipolar quantum droplets and supersolids. However, future studies could be limited by the achievable atom numbers and hindered by high three-body loss…
We investigate the effect that the temperature dependence of the crystal structure of a two dimensional organic charge-transfer salt has on the low-energy Hamiltonian representation of the electronic structure. For that, we determine the…
In work [1] ("Temperature dependence of ultracold neutron loss rates" E.Korobkina et al., PRB 70,035409) results of measurement of temperature dependence of losses of ultracold neutrons (UCN) in a range from 4 K to 300 K at UCN storage in a…