Related papers: Non-existence of the s-f transition in structures …
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
SrMoO4 was studied under compression up to 25 GPa by angle-dispersive x-ray diffraction. A phase transition was observed from the scheelite-structured ambient phase to a monoclinic fergusonite phase at 12.2(9) GPa with cell parameters a =…
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…
We calculate amplitudes for 2D vacuum transitions by means of the Euclidean methods of Coleman-De Luccia (CDL) and Brown-Teitelboim (BT), as well as the Hamiltonian formalism of Fischler, Morgan and Polchinski (FMP). The resulting…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
Valence instability is a key ingredient of the unusual properties of f electron materials, yet a clear understanding is lacking as it involves a complex interplay between f electrons and conduc- tion states. Here we propose a unified…
The layered antiferromagnet FePS$_3$ has been shown to undergo a structural transition under pressure linked to an insulator-metal transition, with two incompatible models previously proposed for the highest-pressure structure. We present a…
Two-dimensional (2D) Fe-chalcogenides with rich structures, magnetisms and superconductivities are highly desirable to reveal the torturous transition mechanism and explore their potential applications in spintronics and nanoelectronics.…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
Our research group studies the deposition of high permittivity dielectrics by a non-standard method: high-pressure sputtering. The dielectrics studied here are gadolinium scandate deposited from dielectric targets, and gadolinium oxide…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
We investigate the effect of pressure on the electronic and magnetic states of CdV$_2$O$_4$ by using ab initio electronic structure calculations. The Coulomb correlation and spin-orbit coupling play important role in deciding the…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
We discuss the statistical mechanics of a system of self-gravitating particles with an exclusion constraint in position space in a space of dimension $d$. The exclusion constraint puts an upper bound on the density of the system and can…
We formulate a general theory of the dielectric response of a lattice with a structural transition and a polarization instability due to a soft-optic mode coupled to low energy electronic excitations by the electromagnetic fields. the…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated…
We present an exactly solvable non-linear elastic model of a volume collapse transition in an isotropic solid. Integrity of the lattice through the transition leads to an infinite-range density-density interaction, which drives classical…