Related papers: Pressure-Induced Phase Transformation in $\beta$-E…
Hyperhoneycomb iridate $\beta$-Li$_2$IrO$_3$ is a three-dimensional analogue of two-dimensional honeycomb iridates, such as $\alpha$-Li$_2$IrO$_3$, which recently appeared as another playground for the physics of Kitaev-type spin liquid.…
A superstructure can elicit versatile new properties of materials by breaking their original geometrical symmetries. It is an important topic in the layered graphene-like two-dimensional transition-metal dichalcogenides (TMDs), but its…
We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density functional theory (DFT) computations. At the high pressure…
The effect of quenched disorder on the multiphase competition has been investigated by examining the pressure phase diagram of half doped manganite Ln0.5B0.5MnO3 (Ln = Sm and Nd) with A-site disorders. Sm0.5Ba0.5MnO3, a spin glass insulator…
Colloidal crystals are used to understand fundamentals of atomic rearrangements in condensed matter and build complex metamaterials with unique functionalities. Simulations predict a multitude of self-assembled crystal structures from…
An investigation of the pressure induced phase transition from the scheelite phase (I41/a, Z=4) to the fergusonite-like phase (I2/a, Z=4)/LaTaO(P21/c, Z=4) of LiYF4 is presented. Employing density functional theory (DFT) within the…
A single crystal of GdBaCo2O5.47(2) has been studied by means of X-ray diffraction. Appearance of superstructure reflections at T = 341.5(7) K gives an evidence of continuous transition to the phase with unit cell doubled along the shortest…
Artificial crystals synthesized by atomic-scale epitaxy provides the ability to control the dimensions of the quantum phases and associated phase transitions via precise thickness modulation. In particular, reduction in dimensionality via…
We present a pressure study of the electrical resistivity, AC magnetic susceptibility and powder x-ray diffraction (XRD) of the newly discovered BiS$_2$-based superconductor EuBiS$_2$F. At ambient pressure, EuBiS$_2$F shows an anomaly in…
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…
Under high pressure conditions, Zr undergoes a phase transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to hexagonal $\omega$ phase. Upon returning to ambient conditions, the material displays hysteretic…
A comparative computational study of stability of candidate structures for an as yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards…
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
Simultaneous high pressure x-ray diffraction and electrical resistance measurements have been carried out on a PbO type {\alpha}-FeSe0.92 compound to a pressure of 44 GPa and temperatures down to 4 K using designer diamond anvils at…
We report the first direct observation of a disordered vortex matter phase existing near the edge of a bulk type-II superconductor Nb using a novel position-sensitive neutron diffraction technique. This "edge-contaminated" vortex state was…
Neutron and x-ray diffraction techniques have been used to study the competing long and short-range polar order in the relaxor ferroelectric Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) under a [111] applied electric field. Despite reports of a…
Carbon exhibits both a layered ground state structure that produces two-dimensional (2D) nanosheets and a non-layered diamond structure created under high pressure conditions. Motivated by this metastability relationship, we revisit the…
Tin sulfide (SnS) was successfully synthesized in single crystals by a melt and slow-cooling method. The obtained sample was characterized by an X-ray diffraction, an energy dispersive spectrometry, and an X-ray photoelectron spectroscopy.…
For most silicates, controlling the crystallization - through the nucleation, growth, and stabilization of distinct crystalline phase - is critical to achieving the desired physical properties in the final glass-ceramic product. In this…