Growth, spectral and laser properties of Yb-doped strontium yttrium phosphate crystal with a disordered structure

Disordered crystals have garnered increasing attention as new laser materials because of their broad emission bandwidths. This article reports a novel Yb-doped yttrium phosphate (Yb:YSr3(PO4)3) crystal with a disordered structure,...

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals ( N ∼ 10 10 ). KITE’s core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green’s functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin–orbit coupling. On-the-fly calculations of real-space Green’s functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE’s intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions.

Autonomous self-healing polyisoprene elastomers with high modulus and good toughness based on the synergy of dynamic ionic crosslinks and highly disordered crystals

We designed a novel polyisoprene elastomer with high mechanical properties and autonomous self-healing capability at room temperature facilitated by the coexistence of dynamic ionic crosslinks and crystalline components that slowly reassembled.