Related papers: Long-range order imposed by short-range interactio…
Ordered phases of matter, such as solids, ferromagnets, superfluids, or quantum topological order, typically only exist at low temperatures. Despite this conventional wisdom, we present explicit local models in which all such phases persist…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
Relativistic third-order MBPT is applied to obtain energies of ions with two valence electrons in the no virtual-pair approximation (NVPA). A total of 302 third-order Goldstone diagrams are organized into 12 one-body and 23 two-body terms.…
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…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…
Recent advances in ultracold atoms in optical lattices and developments in surface science have allowed for the creation of artificial lattices as well as the control of many-body interactions. Such systems provide new settings to…
Disorder in magnetic systems typically suppresses long-range order, promoting short-range states such as spin glasses and magnetic clusters. This is particularly prominent in high-entropy materials, characterized by the random distributions…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The Potts model plays an essential role in classical statistical mechanics, illustrating many fundamental phenomena. One example is the existence of partially long-range-ordered states, in which some degrees of freedom remain disordered.…
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…
A first principles analysis of order-disorder transition in alloys shows that ordering energy is a function of temperature due to thermal vibrations. The inter-nuclear potential energy term converges if zero point vibrations are…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
On the basis of the assumption that atoms play a role of effective Fermions at lattice distribution, the study of the long-range ordering is shown to be reduced to self-consistent consideration of single and collective excitations being…
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essential to achieve high peformance. Despite the fact that…
We consider a mixture of a two-component Fermi gas and a single-component dipolar Bose gas in a square optical lattice and reduce it into an effective Fermi system where the Fermi-Fermi interaction includes the attractive interaction…
Lead halide perovskites are causing a change of paradigm in photovoltaics. Among other peculiarities, these perovskites exhibit an atypical temperature dependence of the fundamental optical gap: It decreases in energy with decreasing…
Heavy fermion materials are compounds in which localized $f$-orbitals hybridize with delocalized $d$ ones, leading to quasiparticles with large renormalized masses. The presence of strongly correlated $f$-electrons at the Fermi level may…
Due to intrinsic frustrations of interaction, the 2d Ising model with competing ferromagnetic short-range nearest-neighbour and antiferromagnetic long-range dipole interactions possesses a rich phase diagram. The order of the phase…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…