Materials Science
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…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
MoS$_2$ field-effect transistors (FETs) with high-\textit{k} oxides currently lag behind silicon standards in bias and temperature stability due to ubiquitous border oxide traps that cause clockwise (CW) hysteresis in gate transfer…
Low-energy antiferromagnetic phase transitions offer an appealing platform for low-power spintronic functionalities, yet their direct electrical access in insulating antiferromagnets remains challenging, particularly in the low-field regime…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Lead-free perovskites have emerged as environmentally benign alternatives to lead-halide counterparts for optoelectronics. Among them, the double perovskite Cs2AgInCl6 family exhibits remarkable white-light emission with proper composition…
We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…
The photovoltaic solar cell is a mature technology, with silicon-based technologies deployed at scale, yet current technologies are limited by the Shockley-Queisser thermodynamic limit, known since the early 1960s. The single-junction…
Barium titanate (BaTiO3) ceramics with a different content of carbon were synthesized by spark-plasma sintering (SPS) at the temperature of 1100 C in vacuum under pressure. The concentration and distribution of carbon impurity inside the…
Freestanding thin films, a class of low-dimensional materials capable of maintaining structural integrity without substrates, have emerged as a forefront research focus. Their unique advantages-circumventing substrate clamping, liberating…