Related papers: New Pseudo-Phase Structure for $\alpha$-Pu
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
In this article, we construct two kinds of de Rham-like complexes which compute the cohomology of complete crystals on the higher-level $q$-crystalline site, which was introduced in a previous article of the author. One complex is the…
A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
A systematic solution of a general model for Copper-Oxides reveals a line of transitions $T = T_p (x)$ for $x$, the doping away from half-filling less than a critical value, to a phase with broken time reversal and rotational symmetry but…
Altermagnetism, a novel magnetic phase characterized by symmetry-protected, momentum-dependent spin splitting and collinear compensated magnetic moments, has thus far been explored primarily in periodic crystals. In this Letter, we extend…
We performed an X-ray diffraction experiment while palladium bulk absorbed and desorbed hydrogen to investigate the behavior of the crystalline lattice during the phase transition between the $\alpha$ phase and $\beta$ phase. Fast growth of…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
We present an algorithm that integrates pseudosymmetry search with first-principles calculations to systematically identify achiral parent structures and establish potential chiral displacive transitions linking them to their corresponding…
The Hartree-Fock ground-state phase diagram of the one-dimensional Hubbard model is calculated in the $\mu-U$ plane, restricted to phases with no charge density modulation, extending the results presented in cond-mat/9511116. This allows…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
A uniform distribution of point defects in an otherwise perfect crystallographic structure usually describes a unique pseudo phase of that state of a non-stoichiometric material. With off-stoichiometric uranium dioxide as a prototype, we…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…