Related papers: Hexagonal Perovskites as Quantum Materials
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
Molecular orbital (MO) systems with clusters of heavy transition metal (TM) ions are one of the most important classes of model materials for studying the interplay between local physics and effects of itinerancy. Despite a large number of…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
We analyze the role of local geometry in the spin and orbital interaction in transition metal compounds with orbital degeneracy. We stress that the tendency observed for the most studied case (transition metals in O$_6$ octahedra with one…
In strongly correlated electronic systems, several novel physical properties are induced by the orbital degree of freedom. In particular, orbital degeneracy near the Fermi level leads to spontaneous symmetry breaking, such as the nematic…
We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family of materials. We explain the role of octahedral rotations in…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We explore the behavior of two-dimensional patchy colloidal particles with 8 or 10 symmetrically arranged patches by employing Monte-Carlo simulations. The particles interact according to an isotropic pair potential that possesses only one…
We investigate the structural, magnetic, and thermodynamic properties of \BSCO\ ($x$ = 0.04, $\delta$ = 0.54), a hexagonal perovskite featuring face-sharing CoO$_6$ octahedra that forms Co dimers. DC and AC magnetization measurements reveal…
Metal halide perovskites (MHPs) combine extraordinary optoelectronic properties with chemical and mechanical properties not found in their semiconductor counterparts. For instance, they exhibit optoelectronic properties on par with…
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…
A significant effort in condensed matter physics is dedicated to the search for exotic arrangements of electric dipoles in crystals. Non-collinear dipolar arrangements mimicking magnetic spin textures, such as polar vortices and skyrmions,…
Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…
Designing particles that are able to form icosahedral quasicrystals (IQCs) and that are as simple as possible is not only of fundamental interest but is also important to the potential realization of IQCs in materials other than metallic…
Bulk quantum materials based on zero-dimensional (0D) lead-free organic tin halide perovskites have been developed for the first time, which give broadband Gaussian-shaped and strongly Stokes shifted emissions with quantum efficiencies of…
Hexagonal perovskites are an attractive group of materials due to their various polymorph phases and rich structure-property relationships. BaRuO3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are…
In a cubic environment, the ground state of spin-orbit coupled $5d^2$ ions is a non-Kramers $E_g$ doublet, which hosts quadrupole and octupole moments. A series of $5d^2$ osmium double perovskites Ba$_2M$OsO$_6$ (M = Mg, Ca, Zn, Cd) have…