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We study the dynamics of a first-order phase transition in a strongly coupled gauge theory at non-zero temperature and chemical potential, computing nucleation rates and wall speeds from first principles. The gauge theory is the…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…
Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin…
The temperature dependence of conductivity $\sigma (T)$ of a two-dimensional electron system in silicon has been studied in parallel magnetic fields B. At B=0, the system displays a metal-insulator transition at a critical electron density…
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…
The present work explores the suitability of Al-Cu-Si ternary alloys as hightemperature metallic phase change materials (PCMs) for thermal energy storage systems (TESS) operating between 550__C and 850__C. While prior research has primarily…
I study the space-time evolution of transverse flow and effective temperatures in the dense parton phase with the string melting version of a multi-phase transport model. Parameters of the model are first constrained to reproduce the bulk…
We have studied spin density wave (SDW) phase transitions in dimerized quarter-filled Hubbard chains weakly coupled via interchain one-particle hopping, $t_{b0}$. It is shown that there exists a critical value of $t_{b0}$, $t_{b}^\ast$,…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is…
A diathermal wall between two heat baths at different temperatures can be mimicked by a layer of independent spin pairs with some internal energy and where each spin $\sigma_a$ is flipped by thermostat $a$ ($a=1,2$). The transition rates…
The phase transitions at finite temperatures in the systems described by the Bose-Fermi-Hubbard model are investigated in this work in the framework of the selfconsistent random phase approximation. The case of the hard-core bosons is…
Using a quantum-mechanical close-coupling method, we calculate cross sections for fine structure excitation and relaxation of Si and S atoms in collisions with atomic hydrogen. Rate coefficients are calculated over a range of temperatures…
Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
Frequency references based on solid state spins promise simplicity, compactness, robustness, multifunctionality, ease of integration, and high densities of emitters. Nitrogen-vacancy (NV) centers in diamond are a natural candidate, but the…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…