Related papers: The Tin Pest Problem as a Test of Density Function…
We apply the muffin-tin effective medium approximation to calculate the temperature dependence of the resistivity and of the thermopower of amorphous and liquid metals. The results show unambiguously that a large resistivity is accompanied…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
The uncontrolled interaction of a quantum system with its environment is detrimental for quantum coherence. In the context of solid-state qubits, techniques to mitigate the impact of fluctuating electric and magnetic fields from the…
We have investigated the ferromagnetic phase transition of elemental Co by high-resolution neutron backscattering spectroscopy. We monitored the splitting of the nuclear levels by the hyperfine field at the Co nucleus. The energy of this…
The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…
Hexagonal CoSn is a newly-discovered frustrated kagome metal. It shows close-to-textbook flat bands and orbital-selective Dirac fermions, which are largely associated with its strongly correlated Co-3$d$ orbitals. Because correlated…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…
This is a short review of the physical ideas,algorithm for the calculation of the phase transition pressure and some results of a semi-classical theory of the behaviour of materials under high pressure proposed by P.Savic and R.Kasanin.It…
A comprehensive photoluminescence and mechanoluminescence analysis of ZnS:Mn2+ nano-phosphor with zinc blende structure is presented. The sample containing quantum dot-sized nanocrystallites were synthesized by the chemical precipitation…
Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in…
The goal of this paper is to highlight several issues which are most crucial for the understanding of the ``metal-insulator transition'' in two dimensions. We discuss some common problems in interpreting experimental results on high…
Simulated tempering (ST) has attracted a great deal of attention in the last years, due to its capability to allow systems with complex dynamics to escape from regions separated by large entropic barriers. However its performance is…
We have developed low temperature part of an ultra high vacuum scanning probe microscope (UHV-SPM) working at variable temperature within the range from 20 K to 700 K. To achieve the required temperature range, a flow cooling system using…
Silicon telluride (Si2Te3) is a two-dimensional semiconductor with unique structural properties due to the size contrast between Si and Te atoms. A recent experiment shows that the material turns metallic under hydrostatic pressure, while…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
We consider the dynamics of a harmonic crystal in $d$ dimensions with $n$ components,$d,n \ge 1$. The initial date is a random function with finite mean density of the energy which also satisfies a Rosenblatt- or Ibragimov-Linnik-type…