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We investigate the possible magnetism on the Si(111)-$\sqrt 3 \times \sqrt 3$ surface, which is stabilized for highly boron-doped samples, by using first-principles calculations. When the silicon adatom on top of a boron atom is removed to…
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
The electronic structure of interfaces between LaAlO$_3$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find that the nature of the interface metallic states is…
We present an in-depth analysis of the atomic and electronic structure of the quasi one-dimensional (1D) surface reconstruction of Ga on Si(112) based on Scanning Tunneling Microscopy and Spectroscopy (STM and STS), Rutherford…
We compare the roughness of minimal energy(ME) surfaces and scalar ``quasi-static'' fracture surfaces(SQF). Two dimensional ME and SQF surfaces have the same roughness scaling, w sim L^zeta (L is system size) with zeta = 2/3. The 3-d ME and…
We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two…
We studied the low-lying electronic structure of the newly discovered iron-platinum-arsenide superconductor, Ca10(Pt4As8)(Fe2-xPtxAs2)5 (Tc=22 K) with angle-resolved photoemission spectroscopy. We found that the Pt4As8 layer contributes to…
The system of mixed hexagonal and square lattices on a spherical surface is examined, with an emphasis on the exploration of the disclination patterns that form in the square-rich regime. To demonstrate the possible outcomes, the Hertzian…
The effects of the oxidation atmosphere and crystal faces on the interface-trap density was examined by using constant-capacitance deep-level transient spectroscopy to clarify the origin of them. By comparing the DLTS spectra of the…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
Embedding silicon nanoparticles in an intermetallic matrix is a promising strategy to produce remarkable bulk anode materials for lithium-ion (Li-ion) batteries with low potential, high electrochemical capacity and good cycling stability.…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…