相关论文: Long-range order imposed by short-range interactio…
The problem of the orientational ordering transition for lattice-gas models of liquid crystals is discussed in the low-dimensional case $d=1,2$. For isotropic short-range interactions, orientational long-range order at finite temperature is…
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active $\delta$ phase. To determine the phase stability, we previously…
We develop a phenomenological vector model of polar liquids capable to describe aqueous interactions of macroscopic bodies. It is shown that a strong, long-range and orientationally dependent interaction between macroscopic objects appears…
In this study, we have found a new random ordered phase in isotropic models with many-body interactions. Spin correlations between neighboring planes are rigorously shown to form a long-range order, namely coplanar order, using a unitary…
Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…
Hybrid halide perovskites (HHPs) have attracted significant attention due to their remarkable optoelectronic properties that combine the advantages of low cost-effective fabrication methods of organic-inorganic materials. Notably,…
Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using density-functional theory in conjunction with the…
In complex electronic materials, coupling between electrons and the atomic lattice gives rise to remarkable phenomena, including colossal magnetoresistance and metal-insulator transitions. Charge-ordered phases are a prototypical…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
The short ranged antiferromagnetism recently seen in UPt_3 is proved incompatible with two dimensional (2D) order parameter models that take the antiferromagnetism as a symmetry breaking field. To adjust to the local moment direction, the…
Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including…
Antisolvent crystallization methods are frequently used to fabricate high-quality perovskite thin films, to produce sizable single crystals, and to synthesize nanoparticles at room temperature. However, a systematic exploration of the…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
With the increase of the lattice distortion, the orthorhombic manganites $R$MnO$_3$ ($R$$=$ La, Pr, Nd, Tb, and Ho) are known to undergo the phase transition from the layered A-type antiferromagnetic (AFM) state to the zigzag E-type AFM…
Synchrotron X-ray diffraction patterns were measured and analyzed for a polycrystalline sample of the room-temperature ferromagnet Sr3.12Er0.88Co4O10.5 from 300 to 650 K, from which two structural phase transitions were found to occur…
We study the extended Hubbard model on the triangular lattice as a function of filling and interaction strength. The complex interplay of kinetic frustration and strong interactions on the triangular lattice leads to exotic phases where…
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
The development of machine learning sheds new light on the traditionally complicated problem of thermodynamics in multicomponent alloys. Successful application of such a method, however, strongly depends on the quality of the data and…
Methylammonium lead iodide, as related organometal halide perovskites, emerged recently as a particularly attractive material for photovoltaic applications. The origin of its appealing properties is sometimes assigned to its potential…