材料科学
To accelerate materials discovery using self-driving labs (SDLs), we present a machine learning pipeline that predicts the electrical conductivity of doped conjugated polymers using rapid, non-destructive optical spectroscopy. Our approach…
We propose a new time (t)-resolved method of both vertical- and horizontal-temperature gradients in an orthogonal configuration (t-resolved T(t)-HVOT) to have real interpretations of the enhancement in thermoelectric Seebeck effect (SE)…
The balance between interfacial chemistry, electrostatics, and epitaxial strain plays a crucial role in stabilizing polarization in ferroelectric thin films. Here, we bring these contributions into competition in BiFeO$_3$ (BFO) thin films…
Durable, high-performance and eco-friendly lead-free piezoceramics are essential for next-generation sustainable energy transducers and electromechanical systems. While significant performance enhancements have been made, through chemical…
This work presents electrothermal co-design of vertical \b{eta}-Ga2O3 Schottky barrier diodes (SBDs) to enhance both heat dissipation and high field management in high-power applications. Here, we demonstrate device-level thermal management…
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel features and capabilities, both technical…
In the field of material design, traditional crystal structure prediction approaches require extensive structural sampling through computationally expensive energy minimization methods using either force fields or quantum mechanical…
Rare earth/transition metal (RE/TM) multilayers with perpendicular magnetic anisotropy are key ingredients for the development of spintronic applications. Their compensation temperature depends on the ratio of the thicknesses of rare earth…
The study of a positive or negative charge when an atom loses or gains an electron is a custom in both physical and chemical sciences. However, the related principles and phenomena become confusing when studying the concepts of ionization.…
The Edelstein effect, which enables charge-to-spin conversion and is therefore highly promising for future spintronic devices, can be realized and non-volatilely manipulated in ferroelectric materials owing to their broken inversion…
Fracture toughness is a critical mechanical property of glasses, but a detailed understanding of its link to composition and structure is still missing. Here, focusing on the industrially important family of calcium aluminosilicate glasses,…
Understanding the coupling between lattice vibrations and magnetic order is crucial for controlling properties of two-dimensional magnetic materials. Here, we investigate the vibrational properties of bulk and thick-flake CrCl$_\textrm{3}$…
Oxygen ion conductors are indispensable materials for such as solid oxide fuel cells, sensors, and membranes. Despite extensive research across diverse structural families, systematic data enabling comparative analysis remain scarce. Here,…
Despite major experimental progresses in time-resolved and angle-resolved photoemission spectroscopy, a quantitative, microscopic framework for interpreting exciton-induced modifications of electronic band structures -- applicable even…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Helimagnetic materials offer a versatile platform for spin-based device concepts owing to their long-range, tunable spiral order. Here, we demonstrate controlled manipulation of the helimagnetic propagation vector q by geometrical…
Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and…
We present a comprehensive first-principles study on the origin of the piezomagnetic effect in the non-collinear antiferromagnet Mn$_3$Sn, a material known for exhibiting a large anomalous Hall effect. We investigate strain-induced…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
The large - scale commercialization of promising lithium - sulfur (Li - S) batteries remains limited by the polysulfide shuttle effect, which causes rapid capacity fading and poor cycle life. In this study, we present a scalable strategy to…