材料科学
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Transition metal dichalcogenides (TMDs) enable magnetic property engineering via intercalation, but stoichiometry-structure-magnetism correlations remain poorly defined for Fe-intercalated $\mathrm{NbSe_2}$. Here, we report a systematic…
Recent reports of strong room-temperature photoluminescence in hexagonal diamond (2H) germanium stand in marked contrast to theoretical predictions of very weak band-edge optical transitions. Here we address radiative emission in 2H-Ge and…
Copper-graphene composite (CGC) conductors are widely considered as a potential alternative to pure copper (Cu). Yet, the effect of graphene (Gr) on the electrical conductivity of CGCs remains elusive, and their electrical performance is…
Electric control of magnetism at room temperature is crucial for developing next-generation, low-power spintronic devices. However, the intrinsic incompatibility between ferroelectricity and magnetism in crystal symmetry, along with the…
A constraint-modulated rate law for viscosity in glass-forming liquids is reported. The key assumption is that each configurational state is resolved independently under its current structural constraints, rather than as a point on a…
Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…
Intertwined orders refer to strongly coupled and mutually dependent orders that coexist in correlated electron systems, often underpinning key physical properties of the host materials. Among them, polar, chiral, and ferro-rotational orders…
Using the Zwanzig projection-operator formalism, we derive a causal two-point spatiotemporal kernel for heat conduction, defined microscopically as a space-resolved equilibrium heat-flux time-correlation function, that encodes temporal…
Hafnia-based ferroelectrics are revolutionizing the data storage industry and the field of ferroelectrics, with improved materials and devices being reported monthly. However, full understanding and control has not been reached yet and the…
The coherence properties of optical emitters in crystals are crucial for quantum technologies and optical frequency metrology. Cooling to sub-kelvin temperatures can markedly enhance coherence, making it important to identify the parameters…
Microstructural evolution, particularly grain growth, plays a critical role in shaping the physical, optical, and electronic properties of materials. Traditional phase-field modeling accurately simulates these phenomena but is…
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal…
The manipulation of magnetization via Magnetic torques is one of the most important phenomena in spintronics. In thin films, conventionally, a charge current flowing in a heavy metal is used to generate transverse spin currents and to exert…
Bicontinuous nanoporous materials possess remarkable mechanical properties, such as higher specific strength and lower specific modulus compared to fully dense materials combined with low densities and high specific surface areas.…
We present a study of the damping and spin pumping properties of CoFeB/X/Pt systems with $\rm X=Al,Cr$ and $\rm Ta$. We show that the total damping of the CoFeB/Pt systems is strongly reduced when an interlayer is introduced independently…
The use of a complex ferromagnetic system to manipulate GHz surface acoustic waves is a rich current topic under investigation, but the high-power nonlinear regime is under-explored. We introduce focused surface acoustic waves, which…
A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…
Rapid progress of artificial neural network applications in recent years has led to the issue of an unprecedented energy consumption. It can be solved by the implementation of energy efficient hardware based on non-von-Neumann…
Copper is a detrimental impurity in silicon with high diffusivity and a high tendency to precipitate. Interaction between Cu and other defects is essential for understanding the nature of Cu precipitation in silicon. Despite extensive…