Related papers: The Tin Pest Problem as a Test of Density Function…
Room and high temperature mechanical properties of reactive magnetron sputtered TaSiN coatings were measured using nanoindentation (between 25C and 500C). Fracture toughness was also evaluated at a similar temperature range using the…
We explore the phase structure of a holographic toy model of superfluid states in non-relativistic conformal field theories. At low background mass density, we find a familiar second-order transition to a superfluid phase at finite…
Finite-temperature properties of the frustrated Hubbard model are theoretically examined by using the recently proposed thermal pure quantum state, which is an unbiased numerical method for finite-temperature calculations. By performing…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
Diamond bulk irradiated with a free-electron laser pulse of 6100 eV photon energy, 5 fs duration, at the $\sim 19-25$ eV/atom absorbed doses, is studied theoretically on its way to warm dense matter state. Simulations with our hybrid code…
We investigated possible superfluid phases at finite temperature in a two-component Fermi gas with density imbalance. In the frame of a general four-fermion interaction theory, we solved in the BCS region the gap equations for the pairing…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We investigate the metal insulator transitions at finite temperature for the Hubbard model with diagonal alloy disorder. We solve the dynamical mean field theory equations with the non crossing approximation and we use the coherent…
The sensitivity of magnetic and electric field sensors based on nitrogen-vacancy (NV) center in diamond strongly depends on the available concentration of NV and their coherence properties. Achieving high coherence times simultaneously with…
This work aims to study the energy transfer and recombination processes in N$_{2}$$\left(^{1}\sum^{+}_{g}\right)$+N$\left(^{4}S_{u}\right)$ and O$_{2}$$\left(^{3}\sum^{+}_{g}\right)$+O$\left(^{3}P_{2}\right)$ chemical systems when the…
Thermodynamical properties of the nuclear matter at sub-saturation densities were investigated using a simple van der Waals-like equation of state with an additional term representing the symmetry energy. First-order isospin-asymmetric…
Neutron crystal-field spectroscopy experiments in the Y- and La-type high-temperature superconductors HoBa2Cu3O6.56, HoBa2Cu4O8, and La1.81Sr0.15Ho0.04CuO4 are reviewed. By this bulk-sensitive technique, information on the gap function is…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…
The recently demonstrated trapping and laser cooling of $^{133}$Ba$^+$ has opened the door to the use of this nearly ideal atom for quantum information processing. However, before high fidelity qubit operations can be performed, a number of…
We report the results of our investigations on a polycrystalline sample of Lu$_2$Ir$_3$Si$_5$ which crystallizes in the U$_2$Co$_3$Si$_5$ type structure (Ibam). These investigations comprise powder X-ray diffraction, magnetic…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…