Related papers: Uniaxial Phase Transition in Si : Ab initio Calcul…
Certain alumino-silicates display exotic properties enabled by their framework structure made of corner-sharing tetrahedral rigid units. Using \textit{in situ} diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
We use neutron resonance spin echo and Larmor diffraction to study the effect of uniaxial pressure on the tetragonal-to-orthorhombic structural ($T_s$) and antiferromagnetic (AF) phase transitions in iron pnictides…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The behavior of PbTiO$_3$ under uniaxial strains and stresses is investigated from first-principles calculations within density functional theory. We show that irrespectively of the uniaxial mechanical constraint applied, the system keeps a…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
The effects of pressure up to $\sim 20$ kbar, on the structural phase transition of SrFe$_2$As$_2$ and lightly Sn-doped BaFe$_2$As$_2$, as well as on the superconducting transition temperature and upper critical field of…
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental…
We study compression of coesite to pressures above 35 GPa, substantially beyond the equilibrium transition pressure to octahedral phases (8 GPa to stishovite). Experiments at room temperature showed that up to 30 GPa the metastable coesite…
Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…
Let $\phi:X\to \mathbb R$ be a continuous potential associated with a symbolic dynamical system $T:X\to X$ over a finite alphabet. Introducing a parameter $\beta>0$ (interpreted as the inverse temperature) we study the regularity of the…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression of the…
Layered $\alpha$-In$_2$Se$_3$has been studied using a concomitant in-situ synchrotron angle dispersive powder x-ray diffraction and Raman spectroscopy study in a diamond anvil cell up to 60+ GPa, at room temperature. Helium, that remains…
We computed the phase diagram for a system of model anisotropic particles with six attractive patches in an octahedral arrangement. We chose to study this model for a relatively narrow value of the patch width where the lowest-energy…
Measurements on resistivity and magnetic susceptibility have been carried out for Bi single crystals under pressures up to 10.5GPa. The temperature dependent resistivity shows a semimetallic behavior at ambient and low pressures (below…
The behavior of $\alpha$-quartz under hydrostatic and non-hydrostatic high-pressure conditions has been investigated in Molecular Dynamics simulations of silica in order to clarify the role of non-hydrostatic stresses in the amorphization…