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Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Strain engineering provides a powerful means to tune the properties of two-dimensional materials. Accordingly, numerous studies have investigated the effect of bi- and uniaxial strain. Yet, the strain fields in many systems such as…
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of…
The layered transition metal dichalcogenides host a rich collection of charge density wave (CDW) phases in which both the conduction electrons and the atomic structure display translational symmetry breaking. Manipulating these complex…
Two-dimensional (2D) moire systems based on twisted bilayer graphene and transition metal dichalcogenides provide a promising platform to investigate emergent phenomena driven by strong electron-electron interactions in partially-filled…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
Transition metal dichalcogenide homobilayers unite two frontiers of quantum materials research: sliding ferroelectricity, arising from rhombohedral (R) stacking, and moir\'e quantum matter, emerging from small-angle twisting. The…
Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…
A rectangular plate of dielectric elastomer exhibiting gradients of material properties through its thickness will deform inhomogeneously when a potential difference is applied to compliant electrodes on its major surfaces, because each…
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with…
Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through…
Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or biaxial heterostrain modifies the stacking arrangement of…
The ubiquitous appearance of regions of localized deformation (shear bands) in different kinds of disordered materials under shear is studied in the context of a mesoscopic model of plasticity. The model may or may not include relaxational…
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of electrides is limited by their high chemical reactivity with…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
The shear-transformation-zone (STZ) theory of plastic deformation predicts that sufficiently soft, non-crystalline solids are linearly unstable against forming periodic arrays of microstructural shear bands. A limited nonlinear analysis…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…