Related papers: New Pseudo-Phase Structure for $\alpha$-Pu
Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
The inherent inconsistency in identifying the phase field in the phase field crystal Theory with the material mass and, simultaneously, with material distortion is discussed. In its current implementation, elastic relaxation in the phase…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
We consider the phase behavior of polymeric systems by calculating the structure factors beyond the Random Phase Approximation. The effect of this correction to the mean-field RPA structure factor is shown to be important in the case of…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
The objective of this work is to define the parameters of the three-term equation of state for uranium and plutonium, appropriate for conditions in which these materials are subjected to strong shock compressions, as in cylindrical and…
Due to its far-reaching applications in geophysics and materials science, quartz has been one of the most extensively examined materials under dynamic compression. Despite 50 years of active research, questions remain concerning the…
We consider a two-dimensional layer of dipolar particles in the regime of strong dipole moments. Here we can describe the system using classical methods and determine the crystal structure that minimizes the total energy. The dipoles are…
We discuss the triple-$\vec{q}^X$ structures for the ordered cubic phase of NpO$_2$, which are $Pn{\bar 3}m$ and $Pa{\bar 3}$. A special care should be taken to discriminate between these two cases. We analyze the relevant structure-factor…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
The low-temperature phase diagram of parahydrogen in one dimension is studied by quantum Monte Carlo simulations, whose results are interpreted within the framework of Luttinger liquid theory. We show that, contrary to what was claimed in a…
The crystal structure of Pb$_{10}$(PO$_4$)$_6$O, the proposed matrix for the potential room-temperature superconductor LK-99, Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O ($x = 0.9-1.0$), has been reinvestigated by single-crystal X-ray diffraction using…
In a recent paper M. Dzugutov, Phys. Rev. Lett. 70 2924 (1993), describes a molecular dynamics cooling simulation where he obtained a large monatomic dodecagonal quasicrystal from a melt. The structure was stabilized by a special potential…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…
We study a phononic crystal interacting with an artificial atom { a superconducting quantum system { in the quantum regime. The phononic crystal is made of a long lattice of narrow metallic stripes on a quatz surface. The artificial atom in…
The electron spectrum in the normal phase of cuprates is analyzed in terms of the boson-fermion model. It is argued that the existence of the uncondensed pairs and the quasi-two-dimensional nature of the crystal structure are responsible…