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Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
Two-dimensional (2D) van der Waals ferroelectrics are recognized for enabling many applications, from memory and logic to neuromorphic computing, as well as transforming other materials to control electronic phase transitions and…
A simple and robust method able to predict, with high accuracy, the optical properties of single and multi-layer nanostructures is presented. The method exploits a COMSOL Multiphysics simulation platform and it has been validated by three…
The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…
Using DFT+DMFT we study the normal-state electronic structure and magnetic correlations of the recently discovered alternating single-layer bilayer Raddlesden-Popper nickelate La$_5$Ni$_3$O$_{11}$ (1212-LNO). Our results exhibit qualitative…
The recent discovery of the spin supersolid candidate Na$_2$BaCo(PO$_4$)$_2$ stimulates numerous research interest on the triangular-lattice transition-metal phosphates. Here we report a comprehensive study on the structural, magnetic and…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…
The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the…
One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Assembling nanostructured building blocks into network materials unlocks macroscopic properties inaccessible with monolithic solids, notably toughness and tolerance to electrochemical alloying. A method is reported for large-scale,…
Unconventional superconductivity has been suggested to be present at the interface between bismuth and nickel in thin-film bilayers. In this work, we study the structural, magnetic and superconducting properties of sputter deposited Bi/Ni…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
The pinning properties of type-II superconductors can be efficiently controlled by using laterally nanostructured ferromagnet / superconductor bilayers. This will be illustrated by studying the flux pinning in thin superconducting Pb films…
Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-,…