Materials Science
Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…
This work presents electronic and magnetic properties of selected members in the cubic Laves phase series Nd1-xPrxCoNi and Ce0.25Pr0.75CoNi, together with the corresponding binary compositions (NdCo2, NdNi2, PrCo2, PrNi2, CeCo2, CeNi2),…
Designing materials with targeted properties remains challenging due to the vastness of chemical space and the scarcity of property-labeled data. While recent advances in generative models offer a promising way for inverse design, most…
Point defect engineering is widely used to tailor the electronic and transport properties of complex oxides, yet its influence on dislocation plasticity remains poorly understood. Here, we establish how donor (Nb) doping modifies…
Sliding ferroelectricity is a phenomenon that arises from the insurgence of spontaneous electronic polarization perpendicular to the layers of two-dimensional (2D) systems upon the relative sliding of the atomic layer constituents. Because…
In this work, we introduce a new class of chiral altermagnetic magnetoelectrics in structurally chiral, nonpolar altermagnetic systems and identify the experimentally well-characterized three-dimensional metal-organic framework…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a…
The ultrafast control of nanoscale spin textures such as magnetic domain walls or skyrmions is essential for advancing high-speed, high-density spintronics. However, imaging their dynamics will require a technique that combines nanometer…
Magnetic materials represent an essential ingredient for the contemporary industry. Apart from common material parameters such as magnetocrystalline anisotropy, coercivity, or saturation magnetization, magnetoelastic behavior is vital for…
Electrical transport in oxide thin films under high pressure remains largely unexplored due to the lack of a universal experimental strategy. Here we develop an approach that enables high-pressure transport measurements in freestanding…
State-of-the-art electrocaloric cooling prototypes rely on the conventional electrocaloric effect of ferroelectric lead scandium tantalate (PbSc0.5Ta0.5O3, PST), which peaks near room temperature. Here, we demonstrate that A-site calcium…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was employed to predict temperature-dependent thermodynamic…
We have developed a simple and straightforward way to realize controlled post-doping towards 2D transition metal dichalcogenides (TMDs). The key idea is to use low-kinetic energy dopant beams and a high-flux chalcogen beam at the same time,…
Nanoparticles of Cr3+-substituted Ni-Zn ferrites with a general formula Ni0.4Zn0.6-xCrxFe2O4 (x = 0.0 - 0.6) have been synthesized via a facile microwave combustion route. The crystalline phase has been characterized by XRD, TEM, FT-I and…
Calculations based on density functional theory and statistical mechanics reveal how Fe site preference in olivine is altered at interfaces. Although the M1 site is favoured in bulk olivine, surface metal sites provide greater stabilisation…
Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…