相关论文: Octahedral tilting in Prussian blue analogues
The mechanism of anomalous superlinear temperature-dependent resistivity, $\rho (T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$…
Lakshtanov et al. (2007) showed that incorporation of aluminum and some water into SiO2 significantly reduces the post-stishovite transition pressure in SiO2. This discovery suggested that the ferroelastic post-stishovite transition in…
Using first-principles calculations, we show that CsBX$_3$ halides with B=Sn or Pb undergo octahedral rotation distortions, while for B=Ge and Si, they undergo a ferro-electric rhombohedral distortion accompanied by a rhombohedral…
Research on black phosphorus (BP) has been experiencing a renaissance over the last few years, after the demonstration that few-layer BP exhibits high carrier mobility and a thickness-dependent band gap. For a long time, bulk BP is also…
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We…
Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…
Upon a polarization reversal within a ferroelectric material, one stable state changes into another which is typically described by a progression of switching events of smaller fractions of the material. These events give rise to crackling…
Unprecedented bright and intense synchrotron X-rays have been widely used to unravel numerous compelling electronic and structural properties using a large variety of physical techniques, while the puzzling phenomenon is the uncertainties…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
Hybrid perovskites with mixed organic cations such as methylammonium and formamidinium have attracted interest due to their improved stability and capability to tune their properties varying the composition. In this work we report on the…
In real transition-metal oxides, the so-called GdFeO3 octahedral tilt is long known to be a relevant control parameter influencing the range of orbital and magnetic ordered states found across families of cubic perovskite families. Their…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
Synchrotron x-ray diffraction experiments have been carried out on Eu metal at ambient temperature to pressures as high as 92 GPa (0.92 Mbar). Following the well-known bcc-to-hcp transition at 12 GPa, a mixed phase region is observed from…
Nuclear site analysis methods are used to enumerate the normal modes of $ABX_{3}$ perovskite polymorphs with octahedral rotations. We provide the modes of the fourteen subgroups of the cubic aristotype describing the Glazer octahedral tilt…
Engineering oxygen octahedra rotation patterns in $ABO_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen…
Increasing demands for electric field-tunable electric, magnetic, and orbital (EMO) materials has renewed interests in ferroelectricity and its coupling to EMO properties in complex perovskite oxides. The historic design strategy to achieve…
Lattice distortion due to octahedral rotation and distortion are high focussed, and it produces profound effect on a material's properties, such as its bandgap, magnetism and optical properties etc. Rutile-type \b{eta}-MnO2 is a wide used…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5$d^1$ transition-metal double perovskite Cs$_2$TaCl$_6$, using a combination of computational and…
Although the structural phase transitions in single-crystal hybrid methyl-ammonium (MA) lead halide perovskites (MAPbX3, X = Cl, Br, I) are common phenomena, they have never been observed in the corresponding nanocrystals. Here we…