Related papers: Relaxation and Its Effects on Electronic Structure…
The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii) invariant energetics with change in electron spin in a half…
Twisted graphene multi-layers have been recently demonstrated to share several correlation-driven behaviours with twisted bilayer graphene. In general, the van Hove singularities (VHSs) can be used as a proxy of the tendency for correlated…
Twisted graphene bilayers provide a versatile platform to engineer metamaterials with novel emergent properties by exploiting the resulting geometric moir\'{e} superlattice. Such superlattices are known to host bulk valley currents at tiny…
Cutting mechanics in soft solids have been a subject of study for several decades, an interest fuelled by the multitude of its applications, including material testing, manufacturing, and biomedical technology. Wire cutting is the simplest…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
We theoretically study the band structure and optical conductivity of twisted bilayer graphene (TBG) near the magic angle considering the effects of lattice relaxation. We show that the optical conductivity spectrum is characterized by a…
New inelastic X-ray scattering experiments have been performed on liquid lithium in a wide wavevector range. With respect to the previous measurements, the instrumental resolution, improved up to 1.5 meV, allows to accurately investigate…
Moir\'e structures formed by twisting three layers of graphene with two independent twist angles present an ideal platform for studying correlated quantum phenomena, as an infinite set of angle pairs is predicted to exhibit flat bands.…
The aim of this article is to study the attenuation of transient low-frequency waves in 2D lattices of point masses connected by Voigt elements, under an antiplane concentrated loading. The emphasis is on obtaining analytical estimates for…
This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and triplet excitons, essential for fabricating fluorescent organic…
We discuss the relaxation dynamics of a simple lattice gas model for glass-forming systems and show that with increasing density of particles this dynamics slows down very quickly. By monitoring the trajectory of tagged particles we find…
Relaxor ferroelectrics are complex oxide materials which are rather unique to study the effects of compositional disorder on phase transitions. Here, we study the effects of quenched cubic random electric fields on the lattice instabilities…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…
Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…
We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear…
In a recent letter (F. Carbone, P. Baum, P. Rudolf, et al., Physical Review Letters 100, 2008), graphite is reported to undergo a c-axis contraction on the time scale of few picoseconds (ps) after ultrafast pulsed laser excitation. The…
Lattice relaxation in twistronic bilayers with close lattice parameters and almost perfect crystallographic alignment of the layers results in the transformation of moir\'e pattern into a sequence of preferential stacking domains and domain…
Mechanical metamaterials are periodic lattice structures with complex unit cell architectures that can achieve extraordinary mechanical properties beyond the capability of bulk materials. A new class of metamaterials is proposed, whose…
Disorder and long-range interactions are two of the key components that make material failure an interesting playfield for the application of statistical mechanics. The cornerstone in this respect has been lattice models of the fracture in…
Stimuli-responsive macromolecules display large conformational changes during their dynamics, sometimes switching states, and are an integral property for the development of soft functional materials. Here, we introduce a mean-field…