Related papers: Structure of Si(114) determined by global optimiza…
V3Si, a classical silicide superconductor with relatively high TC (~16 K), is promising for constructing silicon-based superconducting devices and hetero-structures. However, real space characterization on its surfaces and superconducting…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
The 7\times7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
Reconstruction of structure and parameters of an Ising model from binary samples is a problem of practical importance in a variety of disciplines, ranging from statistical physics and computational biology to image processing and machine…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
A multi-scale approach to the inverse reconstruction of a pattern's microstructure is reported. Instead of a correlation function, a pair of entropic descriptors (EDs) is proposed for stochastic optimization method. The first of them…
In this paper, we aim to estimate the direction of an underlying signal from its nonlinear observations following the semi-parametric single index model (SIM). Unlike conventional compressed sensing where the signal is assumed to be sparse,…
Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface…
We present self-consistent ab-initio total-energy and electronic-structure calculations on stoichiometric and non-stoichiometric TiO2 (110) surfaces. Scanning tunneling microscopy (STM) topographs are simulated by calculating the local…
Stochastic microstructure reconstruction involves digital generation of microstructures that match key statistics and characteristics of a (set of) target microstructure(s). This process enables computational analyses on ensembles of…
This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identified the surface reconstructions from zero to four thirds…
Slow dynamic nonlinearity is widely observed in brittle materials with complex heterogeneous or cracked microstructures. It is seen in rocks, concrete and cracked glass blocks. Unconsolidated structures show the behavior as well: aggregates…
We discuss the possibility of a 2D ordered structure formed upon deposition of Si on metal surfaces. We investigate the atomic and electronic structure of the Si-$(\sqrt{19}\times\sqrt{19})R23.4^{\circ}$/Pt(111) surface reconstruction by…
Complex non-local behavior makes designing high efficiency and multifunctional metasurfaces a significant challenge. While using libraries of meta-atoms provide a simple and fast implementation methodology, pillar to pillar interaction…
We present a guide for the design and fabrication of a CMOS-compatible metamaterial microstructure as an absorber of visible light with exceptionally high absorption efficiency (~ 98%), for wavelengths 400nm-700nm. The structural parameters…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
We optimize optical performance of metasurfaces based on periodically corrugated silicon layers by adjusting the Fourier coefficients of their surface profile. For smooth corrugations, we demonstrate an excellent quantitative accuracy of…
We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave-functions of the tip and sample are calculated separately on the…