相关论文: Revealing atomic-scale vacancy-solute interaction …
We studied the oxygen vacancies($V_{O}$) in rutile TiO2 by using $G_0W_0$ approximation on top of GGA+$U$ as a method of choice to improve the gap. Since there is no extensive agreement regarding the characteristic of electron localization…
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…
Transmutation elements are the essential products in plasma facing materials tungsten, and have further effects on point defects evolution resulted by radiation. Here, transmutation elements Re and Ta atoms have been selected to assess the…
We propose a method to measure the hyperfine vectors between a nitrogen-vacancy (NV) center and an environment of interacting nuclear spins. Our protocol enables the generation of tunable electron-nuclear coupling Hamiltonians while…
Optical nonlinearity depends on symmetry and symmetries vanish in the presence of defects. Vaccancy defects in centrosymmetric crystals and thin films are a well-known source of even-order optical nonlinearity, e.g. causing second harmonic…
Interfaces between a bulk-insulating topological insulator (TI) and metallic adatoms have been studied using high-resolution, angle-resolved and core-level photoemission. Fe, Nb and Ag were evaporated onto Bi1.5Sb0.5Te1.7Se1.3 (BSTS)…
Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
In the recently discovered class of materials known as topological insulators, the presence of strong spin-orbit coupling causes certain topological invariants in the bulk to differ from their values in vacuum. The sudden change of…
Solid-state quantum emitters, such as artificially engineered quantum dots or naturally occurring defects in solids, are being investigated for applications ranging from quantum information science and optoelectronics to biomedical imaging.…
Recently, a dislocation free deformation mechanism was proposed by Kiritani et al., based on a series of experiments where thin foils of fcc metals were deformed at very high strain rates. In the experimental study, they observed a large…
Recording field ion microscope images under field evaporating conditions and subsequently reconstructing the underlying atomic configuration, called three-dimensional field ion microscopy (3D-FIM) is one of the few techniques capable of…
The nuclear structure dependence of direct reactions that remove a pair of like or unlike nucleons from a fast $^{12}$C projectile beam are considered. Specifically, we study the differences in the two-nucleon correlations present and the…
The porous titanium nickelide is very popular in various industries due to unique combination of physical and mechanical properties such as shape memory effect, high corrosion resistance, and biocompatibility. The non-equilibrium molecular…
Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…
Aims: The two stable isotopes of nitrogen, 14N and 15N, exhibit a range of abundance ratios both inside and outside the solar system. The elemental ratio in the solar neighborhood is 440. Recent ALMA observations showed HCN/HC15N ratios…
Tantalum diselenide (TaSe$_{2}$) is a metallic transition metal dichalcogenide whose equilibrium structure and vibrational behavior strongly depends on temperature and thickness, including the emergence of charge density wave (CDW) states…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
We present a pair distribution function (PDF) analysis from neutron diffraction data of the Ni$_{1-x}$V$_x$ alloy in the Ni-rich regime. Such structural study aims to clarify the origin of the magnetic inhomogeneities associated with the…
Diffusion mediated interaction in metal-substrate assembly during high temperature annealing leads to possible formation of new composite materials. Here, sputtered grown Ti films on Si3N4/Si substrate has been reported to produce titanium…