Related papers: The molybdenum-titanium phase diagram evaluated fr…
A 2-level spin-system of cold sodium atoms is proposed. Both the cases that the system has arrived at thermo-equilibrium and is in the early stage of evolution have been studied. This system is inert to the magnetic field $B$ in general but…
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
The stability of a $\beta$-sheeted conformation and its transition into a random coil are studied with a 2D lattice biopolymer model. At low temperature and low external force, the polymer folds back and forth on itself and forms a…
Near-beta titanium alloys have shown low Young's modulus and good strength, making them excellent implant candidates. However, their processing using thermomechanical routes in single phase beta region results in heterogeneous…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
As candidate tritium breeder materials for use in the ITER helium cooled pebble bed, ceramic multiphasic compounds lying in the region of the quasi-binary lithium metatitanate- lithium orthosilicate system may exhibit mechanical and…
We have prepared the new amorphous superconductor $\rm Mo_xC_yGa_zO_{\delta}$ with a maximum critical temperature $T_c$ of 3.8\,K by the direct-write nano-patterning technique of focused (gallium) ion beam induced deposition (FIBID) using…
We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
Among all the properties required for the design of the next generation of PCM (density, heat capacity, thermal expansion, latent energy, volume change upon melting, corrosion rate, etc.) the thermal transport properties are by far the…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which…
We present a microscopic theory for the low temperature metamagnetic phase diagram of HoNi_2B_2C that agrees well with experiments.For the same model we determined the zero field ground state as a function of temperature and find the…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We performed resonant microwave measurements on superconducting titanium (Ti) down to temperatures of 40~mK, well below its critical temperature $T_\mathrm{c} \approx 0.5$~K. Our wide frequency range 3.3-40~GHz contains the zero-temperature…
We have recently identified metal-sandwich (MS) crystal structures and shown with ab initio calculations that the MS lithium monoboride phases are favored over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73,…
We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density functional theory (DFT) computations. At the high pressure…