Related papers: B63: the most stable bilayer structure with dual a…
Two-dimensional (2D) ferroelectrics, which is rare in nature, enable high-density non-volatile memory with low energy consumption. Here, we propose a theory of bilayer stacking ferroelectricity (BSF), in which, two stacked layers of the…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
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…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
We present a first-principles analysis of the wurtzite pseudo-ternary (Al,Sc,B)N to elucidate the structural origin of a decoupling between stiffness $C_{33}$ and piezoelectric response $e_{33}$ upon boron incorporation, using DFT-relaxed…
We present a compositional and structural investigation of silicene, germanene, and stanene bilayers from first-principles. Due to the staggering of the individual layers, several stacking patterns are possible, most of which are not…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
In 2000, a remarkably simple relationship was introduced, which connected the calculated geometries of isomolecular states of three different multiplicities. These encompass a ground singlet state, the first excited triplet state, as well…
We have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{N-n}$. We report on our findings on the structures and…
Ab initio total-energy density-functional methods with supercell models have been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and Au(100) surfaces. The atomic geometries of the surfaces and the preferred bonding…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
We report on a double moir\'e system consisting of four graphene layers, where the top and bottom pairs form small-twist-angle bilayer graphene, and the middle interface has a large rotational mismatch. This system shows clear signatures of…
The elastic properties of two-component bilayer membranes are studied using a coarse grain model for amphiphilic molecules. The two species of amphiphiles considered here differ only in their length. Molecular Dynamics simulations are…
Multicomponent bilayer structures arise as the ubiquitous plasma membrane in cellular biology and as blends of amphiphilic copolymers used in electrolyte membranes, drug delivery, and emulsion stabilization within the context of synthetic…
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level…
In 2012, we discovered superconductivity in Bi4O4S3 and LaO1-xFxBiS2, whose crystal structures are composed of alternate stacks of a BiS2-type conduction layer and a blocking layer. Since the discovery, many related superconductors and…
It is usually believed that the spin-fluctuation mechanism for high-temperature superconductivity results in d-wave pairing, and that it is destructive for the conventional phonon-mediated pairing. We show that in bilayer materials, due to…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
We have carried out an extensive search for the SiC Bucky-diamond structure to confirm not only that a pair of Si and C atoms can form sp2- as well as sp3-type bonds but also that these two types of bonds can co-exist in the same SiC-based…