相关论文: Ab Initio Structural Energetics of Beta-Si3N4 Surf…

We compute effective energies of thin bilayer structures composed by soft nematic elastic-liquid crystals in various geometrical regimes and functional configurations. Our focus is on order-strain interaction in elastic foundations composed…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

Bulk La_wCoO3 particles with w=1.1, 1.0, 0.9, 0.8, and 0.7 were synthesized using starting materials with varying molar ratios of La2O3 and Co3O4. The resulting particles are characterized as LaCoO3 crystals interfaced with a crystalline…

Kagome materials have become solid grounds to study the interplay among geometry, topology, correlation, and magnetism. Recently, semiconductors Nb3X8(X = Cl, Br, I) have been predicted to be two-dimensional (2D) magnets and importantly…

The surface energy is one of the fundamental properties nuclei, appearing in the simplest form of the semi-empirical mass formula. The surface enery has an influence on e.g. the shape of a nucleus and its ability to deform. This in turn…

The alpha/beta interface in Ti-6Al-2Sn-4Zr-6Mo (Ti-6246) is investigated via centre of symmetry analysis, both as-grown and after 10% cold work. Semi-coherent interface steps are observed at a spacing of 4.5 +/-1.13 atoms in the as-grown…

The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density…

Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…

The nature of the electronic groundstate of Ba2IrO4 has been addressed using soft X-ray absorption and inelastic scattering techniques in the vicinity of the oxygen K edge. From the polarization and angular dependence of XAS we deduce an…

We report the growth of Si nanostructures, either as thin films or nanoparticles, on graphene substrates. The Si nanostructures are shown to be single crystalline, air stable and oxidation resistive, as indicated by the observation of a…

Surface energy is a fundamental property of materials and is particularly important in describing nanomaterials where atoms or molecules at the surface constitute a large fraction of the material. Traditionally, surface energy is considered…

We study the stability of closed, not necessarily smooth, equilibrium surfaces of an anisotropic surface energy for which the Wulff shape is not necessarily smooth. We show that if the Cahn Hoffman field can be extended continuously to the…

In search of the potential realization of novel normal-state phases on the surface of Sr2RuO4 - those stemming from either topological bulk properties or the interplay between spin-orbit coupling (SO) and the broken symmetry of the surface…

We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only surface but also edge effects are important considerations…

We report ARPES results of the Fermi surface of Ca_{1.5}Sr_{0.5}RuO$_{4}, which is at the boundary of magnetic/orbital instability in the phase diagram of the Ca-substituted Sr ruthenates. Three t_{2g} energy bands and the corresponding…

The non-centrosymmetric semiconductor BiTeI exhibits two distinct surface terminations that support spin-split Rashba surface states. Their ambipolarity can be exploited for creating spin-polarized $p$-$n$ junctions at the boundaries…

The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

Surface-induced symmetry breaking in quantum materials can stabilize exotic electronic phases distinct from those in the bulk, yet its momentum-space manifestations remain elusive due to domain-averaging effects. Here, using angle-resolved…

We have studied the low-lying electronic structure of a new ThCr$_2$Si$_2$-type superconductor KNi$_2$Se$_2$ with angle-resolved photoemission spectroscopy. Three bands intersect the Fermi level, forming complicated Fermi surface topology,…