相关论文: Intrinsic structure of relaxor ferroelectrics from…
We report magnetic susceptibility, specific heat and muon spin relaxation (muSR) experiments on the triangular antiferromagnet La2Ca2MnO7 which develops a genuine two-dimensional, three-sublattice \sqrt{3} \times \sqrt{3} magnetic order…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately model molecular and crystalline systems…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated to MOF…
A systematic microscopic theory of magnetically induced ferroelectricity and lattice modulation is presented for all electron configurations of Mott-insulating transition-metal oxides. Various mechanisms of polarization are identified in…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
Macroscopic spin ensembles in solids are powerful platforms for quantum sensing and precision metrology. A key challenge is controlling the nuclear spin population relaxation time $T_1$, which can become prohibitively long at cryogenic…
Relaxor ferroelectrics are applied in electronic devices such as actuators and sonars. Morphotrophic phase boundaries (MPBs) with monoclinic structures are known for their high piezoelectricity and electromechanical coupling factors in…
Al$_x$Ga$_{1-x}$N alloys are essential for high-performance optoelectronic and power devices, yet the role of composition on defect energetics remains underexplored, largely due to the limitations of first-principles methods in modeling…
Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning Potential (MLP) development cycle consisting of (i) creating…
The temperature dependent dielectric properties revealed re-entrant relaxor behaviour (Tm ~130 K and 210 K for 1 kHz) below a high temperature diffused phase transition, Tc ~270 K in lead cobalt niobate (PCN). Multiple positive/negative…
Finding distinct signatures of a quantum spin liquid (QSL) is an ongoing quest in condensed matter physics, invariably complicated by the presence of disorder in real materials. In this regard the 2D Kagome system…
Three-dimensional-random-site-Ising-model (3D-RSIM) along with Glauber dynamics of pseudo-spins (PSs) is applied for the first time to study the relaxion-ferroelectric-phase-transition (RFPT) of perovskite-relaxor-ferroelectrics (PRFEs) in…
Relaxor ferroelectrics have been a focus of intense attention due to their anomalous dielectric characteristics, diffuse phase transitions, and strong piezoelectricity. Understanding the structure and dynamics of relaxors has been one of…
Twisted magnetic van der Waals (vdW) materials offer a promising route for multiferroic engineering, yet modeling large-scale moir\'e superlattices remains challenging. Leveraging a newly developed SpinGNN++ framework that effectively…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…
A fundamental question in the study of ferromagnetic shap ememory alloys is the nature of magnetoelastic coupling and the extent it drives the structural transformation. This question also holds the key to developing new and optimized…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…