Related papers: Incommensurate host-guest structures in compressed…
At high pressure, bismuth acquires a complex incommensurate host-guest structure, only recently discovered. Characterizing the structure and properties of this incommensurate phase from first principles is challenging owing to its…
We use Density Functional Theory (DFT) and structure searching methods to show that the ground state of elemental sulfur is a Barium-IVa type incommensurate host-guest (HG) phase between $386$-$679$ GPa, becoming the first group-VI element…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
Halogen intercalation into the layered material tungsten ditelluride (WTe2) provides a unique pathway to tune its structural and electronic properties. In this study, we detail the synthesis and characterization of the new…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
Between 19 and 54 GPa, potassium has a complex composite incommensurate host-guest structure which undergoes two intraphase transitions over this pressure range. The temperature dependence of these host-guest phases is further complicated…
The atomic structure of the recently discovered antiferromagnetic Ga50Pd35.5Tb14.5 2/1 approximant to quasicrystal with the space group of Pa-3(No. 205), a = 23.1449(0) angstrom was determined by means of a single crystal X-ray diffraction.…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
The interplay between ferromagnetism and the non-trivial topology has unveiled intriguing phases in the transport of charges and spins. For example, it is consistently observed the so-called topological Hall effect (THE) featuring a hump…
A 20% substitution of Bi with La in the perovskite Bi1-xLaxFe0.5Sc0.5O3 system obtained under high-pressure and high-temperature conditions has been found to induce an incommensurately modulated structural phase. The room temperature X-ray…
We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic-inorganic materials. The method is based on the analysis of experimental adsorption isotherms. It allows the…
An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
General conditions controlling formation of incommensurate phases (IPs) in crystals undergoing reconstructive phase transitions (RPTs) are analyzed in the framework of a model free phenomenological approach. A universal trend to stabilizing…
Magnetic properties of single crystalline SmRu$_{2}$Al$_{10}$ have been investigated by electrical resistivity, magnetic susceptibility, and specific heat. We have confirmed the successive magnetic phase transitions at $T_{\text{N}}=12.3$ K…
Neutron scattering studies on powder and single crystals have provided new evidences for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic…
The alkaline-earth orthovanadate Sr$_3$V$_2$O$_8$ with the palmierite structure is reported to host a dielectric anomaly as well as a structural phase transition above the room temperature. With V$^{5+}$ ions and tetrahedral oxygen…
Neutron diffraction studies of Ba(Fe[1-x]Co[x])2As2 reveal that commensurate antiferromagnetic order gives way to incommensurate magnetic order for Co compositions between 0.056 < x < 0.06. The incommensurability has the form of a small…
The tendency for the period of the helically ordered moments in holmium to lock into values which are commensurable with the lattice is studied theoretically as a function of temperature and magnetic field. The commensurable effects are…