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Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
The effects of Fe-ion irradiation on the crystal structure and superconducting properties of MgB$_2$ thin films were investigated. Pristine samples were prepared using hybrid physical-chemical vapor deposition (HPCVD), and ion irradiation…
Graphene, a two-dimensional crystal made of carbon atoms, provides a new and unexpected bridge between low and high-energy physics. The field has evolved very fast and very good reviews are already available in the literature. Graphene…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
By combining first principles theoretical calculations and experimental optical and structural characterization such as spectroscopic ellipsometry, X-ray spectroscopy, and electron microscopy, we study the dielectric permittivity and…
New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D transformation. Full unconstrained geometry optimizations…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
In general the experiments on the linear optical properties of a single-layer two-dimensional atomic crystal are interpreted by modeling it as a homogeneous slab with an effective thickness. Here I fit the most remarkable experiments in…
Atomically thin molybdenum disulphide (MoS2) and tungsten disulphide (WS2) are very interesting two dimensional materials for optics and electronics. In this work we show the possibility to obtain one-dimensional photonic crystals…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
Two-dimensional (2D) crystals are attracting growing interest in various research fields such as engineering, physics, chemistry, pharmacy and biology owing to their low dimensionality and dramatic change of properties compared to the bulk…
Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…
The celebrated electronic properties of graphene have opened way for materials just one-atom-thick to be used in the post-silicon electronic era. An important milestone was the creation of heterostructures based on graphene and other…
Structured, periodic optical materials can be used to form photonic crystals capable of dispersing, routing, and trapping light. A similar phenomena in periodic elastic structures can be used to manipulate mechanical vibrations. Here we…
Hybrid Graphene/magnetic structures offer a unique playground for fundamental research, and opportunities for emerging technologies. Graphene-spaced ultrathin structures with antiferromagnetic exchange-coupling (AFC) seem a relevant…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
While silicon has dominated solid-state electronics for more than four decades, a variety of new materials have been introduced into photonics to expand the accessible wavelength range and to improve the performance of photonic devices. For…
Two-dimensional (2D) magnetic transition metal compounds with atomic thickness exhibit intriguing physics in fundamental research and great potential for device applications. Understanding the correlations between their macrosopic magnetic…