Materials Science
Lattice-matched GaP layers without extended defects can be grown on Si(001) substrate via a two-step growth procedure, consisting of low-temperature nucleation followed by high-temperature overgrowth. A transient reflectivity experiment on…
Solid state spin photon interfaces operating in the near telecom and telecom bands are a key resource for long distance quantum communication and scalable quantum networks. However, their optical transitions often suffer from spectral…
Van der Waals (vdW) p-n heterojunctions are important building blocks for advanced electronics and optoelectronics, in which high-quality heterojunctions essentially determine device performances or functionalities. Creating tunable…
Magnetic monopoles, hypothetical particles behaving as isolated magnetic charges, have long been predicted by theories beyond the standard model but remain elusive in experimental detection. Subsequently, Xiaoliang Qi et al. proposed that…
Altermagnetism is characterized by non-relativistic spin splitting and zero total magnetic moments. In this work, intrinsic antiferromagnetic half-metallic and topological phases were discovered within the ferrovalley states of sliding…
Altermagnets, a newly discovered class of materials, exhibit zero net magnetization while hosting spin-split electronic bands. However, monolayer altermagnets maintain degenerate band gaps at the high-symmetry X and Y points in the…
The extensive use of glyphosate in agriculture has raised environmental concerns due to its adverse effects on plants, animals, microorganisms, and humans. This study investigates the interactions between ionized glyphosate and…
Charge density waves (CDWs) are collective electronic states that can reshape and melt, even while confined within a rigid atomic crystal. In two dimensions, melting is predicted to be distinct, proceeding through partially ordered nematic…
Materials science data collection can be expensive, making the reuse and long-term utility of datasets critical important for future discovery campaigns. In practice, researchers prioritize a subset of properties due to research interests.…
When calculating residual strain via neutron or X-ray diffraction, uncertainties propagated from the peak fit are often inadequate to describe the true scatter of measurements about a singular strain state, such as one that should describe…
Using B2 MoTa, the strongest B2 former among group V/VI refractory binaries, as a model system, we compute temperature-dependent Gibbs energies of formation of vacancies and antisites from ab initio calculations up to 3000 K at the…
This work establishes key technological guidelines for designing diamond-based optoelectronic devices, derived from a first-principles investigation of two architectures: a PIN junction with a boron-vacancy-boron (BVB) intermediate-band…
Defect centers in GaN emerge as bright sources of single-photons which recently have been demonstrated to optically interface a localized spin. However, the structure and composition of these defects as well as their efficient excitation…
We report on a two-step ultrahigh vacuum chemical vapor deposition synthesis of a vertical Ir(111)/borophene/hexagonal boron nitride heterostructure, using borazine as a single-source precursor. The process takes advantage of the finite…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
Nitinol technology, besides utilizing the functional thermomechanical properties derived from the B2 cubic to B19' monoclinic martensitic transformation, also exploits the excellent plastic deformability of NiTi in the martensite state. It…
The moir\'e pattern, which emerges due to a relative rotation between two monolayers of transition metal dichalcogenides, features a long lattice period for small twist angles. The resulting band structure modulation acts as an effective…
We prepared Mn- and Ti mono-doped and co-doped BaFe12O19 hexaferrites via solid-state reaction. Mn ions preferentially occupy the 4f2 and 2b sites, while Ti ions mainly substitute the Fe3+ ions at 4f1 and 12k sites as revealed by the Raman…
Large-scale molecular dynamics simulations of shear deformation under constant pressures of amorphous silicon, PT from low-density-amorphous (LDA) to high-density-amorphous (HDA) Si, and formation of shear bands (SBs) are performed using…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…