Related papers: Octahedral rotation instability in Ba$_2$IrO$_4$
We constructed, by the first-principles calculations, a magnetic phase diagram of Sr$_{2}$RuO$_4$ in the space spanned by structural distortions. Our phase diagram can qualitatively explain the experimental one for Ca$_{2-x}$Sr$_x$RuO$_4$.…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
The 'rigid unit mode' (RUM) model requires unit blocks, in our case tetrahedra of SiO_4 groups, to be rigid within first order of the displacements of the O-ions. The wave-vectors of the lattice vibrations, which obey this rigidity, are…
The list of possible commensurate phases obtained from the parent tetragonal phase of Ruddlesden-Popper systems, A$_{n+1}$B$_n$C$_{3n+1}$ for general $n$ due to a single phase transition involving the reorienting of octahedra of C (oxygen)…
Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be…
We have studied incommensurate spin ordering in single crystal underdoped La_{2-x}Ba_{x}CuO_{4} with x~0.08, 0.05 and 0.025 using neutron scattering techniques. Static incommensurate magnetic order is observed in the La_{2-x}Ba_{x}CuO_{4}…
While the tetragonal antiferro-electrically distorted (AFD) phase with space group $I4/mcm$ is well known for SrTiO$_3$ to occur below 105 K, there are also some hints in literature of an orthorhombic phase, either at lower temperature at…
Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…
In this paper, we present a thorough investigation of vibrational, structural, and electronic properties of perovskite-type rhombohedral Ba$_2$ZnTeO$_6$ (BZTO) under systematic application of pressure. To carry out the analysis, we have…
Iridates supply fertile grounds for unconventional phenomena and exotic electronic phases. With respect to well-studied octahedrally-coordinated iridates, we pay our attention to a rather unexplored iridate, Na4IrO4, showing an unusual…
I study the experimentally observed metal-to-metal structural phase transition in NaTiO$_2$ using density functional calculations. I do not find the previously proposed low-temperature structure energetically favorable with respect to the…
We analyze previous results on the stability of uniformly and differentially rotating, self-gravitating, gaseous and stellar, axisymmetric systems to derive a new stability criterion for the appearance of toroidal, m=2 Intermediate (I) and…
Magneto-structural phase transitions in Ba1-xAxFe2As2 (A = K, Na) materials are discussed for both magnetically and orbitally driven mechanisms, using a symmetry analysis formulated within the Landau theory of phase transitions. Both…
We focus on a broad class of tetragonal itinerant systems sharing a tendency towards the spontaneous formation of incommensurate magnetism with ordering wavevectors $\mathbf{Q}_{1,2}=(\pi-\delta,0)/(0,\pi-\delta)$ or…
The lifting of degenerate electronic states, in which multiple electronic states share the same energy, is a fundamental issue in the physics of crystalline solids. In real materials, this problem has been extensively studied in transition…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…
Rotation of MO6 (M = transition metal) octahedra is a key determinant of the physical properties of perovskite materials. Therefore, tuning physical properties, one of the most important goals in condensed matter research, may be…
Recently, rutile RuO$_2$ has raised interest for its itinerant antiferromagnetism, crystal Hall effect, and strain-induced superconductivity. Understanding and manipulating these properties demands resolving the electronic structure and the…
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6…
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,…