相关论文: Hexagonal Perovskites as Quantum Materials
We systematically synthesized perovskite-type oxides Sr1-xCaxCoO3 containing unusually high valence Co4+ ions by a high pressure technique, and investigated the effect of systematic lattice change on the magnetic and electronic properties.…
Motivated by the diversity and complexity of two-dimensional crystals formed by triangular proteins and protein trimers, we have investigated the structures and phase behavior of hard-disk trimers. In order to mimic specific binding…
Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO$_3$ from first principles. We find that the TiO$_6$ octahedral rotations emerge in 2D SrTiO$_3$ with a rotation angle…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…
The great variety of lead halide perovskite semiconductors represents an outstanding platform for studying crystal symmetry effects on the spin-dependent properties. Access to them is granted through optical orientation of exciton and…
Recent evidence from magnetic torque, electron spin resonance, and second harmonic generation indicate that the prototypical quantum spin liquid candidate, herbertsmithite, has a symmetry lower than its x-ray refined trigonal space group.…
We investigate the structure--property relationships in $AB$O$_3$ perovskites exhibiting octahedral rotations and cooperative octahedral breathing distortions (CBD) using group theoretical methods. Rotations of octahedra are ubiquitous in…
Hybrid organic-inorganic perovskites have emerged as very promising materials for photonic applications, thanks to the great synthetic versatility that allows to tune their optical properties. In the two-dimensional (2D) crystalline form,…
Structure with orbital degeneracy is unstable toward spontaneous distortion. Such orbital correlation usually has a much higher energy scale than spins, and therefore, magnetic transition takes place at a much lower temperature, almost…
The kagome lattice, with its inherent frustration, hosts a plethora of exotic phenomena, including the emergence of $3\mathbf{q}$ charge density wave order. The high rotational symmetry, required to realize such an unconventional charge…
The effective Hamiltonian for perovskite titanates is derived by taking into account the three-fold degeneracy of $t_{2g}$ orbitals and the strong electron-electron interactions. The magnetic and orbital ordered phases are studied in the…
Low-dimensional organic-inorganic perovskites synergize the virtues of two unique classes of materials featuring intriguing possibilities for next-generation optoelectronics: they offer tailorable building blocks for atomically thin,…
Understanding quantum materials -- solids in which quantum-mechanical interactions among constituent electrons yield a great variety of novel emergent phenomena -- is a forefront challenge in modern condensed matter physics. This goal has…
We introduce columnar shifts---collective rigid-body translations---as a structural degree of freedom relevant to the phase behaviour of molecular perovskites ABX$_{\textrm3}$ (X = molecular anion). Like the well-known octahedral tilts of…
The crystal structures of the Sr1-xCaxRuO3 perovskites are investigated using both long range and local structural probes. High resolution synchrotron powder X-ray diffraction characterization at ambient temperature shows that the materials…
There is mounting theoretical evidence that black hole horizons induce decoherence on a quantum system, say a particle, put in a superposition of locations, with the decoherence functional, evaluated after closure of the superposition,…
The behaviour of two-dimensional patchy particles with 5 and 7 regularly-arranged patches is investigated by computer simulation. For higher pressures and wider patch widths, hexagonal crystals have the lowest enthalpy, whereas at lower…
The field of polyoxometalates (POMs), in recent times, has entered a new arena of 'soft'-supramolecular interactions, crossing the molecular regime of covalent bonds. The structures resulting from such 'soft'-supramolecular interactions are…
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…