Related papers: Quasiparticle band structure and tight-binding mod…
We present first-principles many-body perturbation theory calculations of the quasiparticle electronic structure and of the optical response of HfO$_2$ polymorphs. We use the $GW$ approximation including core electrons by the projector…
We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…
We report precision measurements of the effective mass m* in high-quality bilayer graphene using the temperature dependence of the Shubnikov-de Haas oscillations. In the density range of 0.7 x 10^12/cm^2 < n < 4.1 x 10^12 /cm^2, both the…
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…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
We experimentally investigate the band structures of chirally twisted triple bilayer graphene. The new kind of moir\'e structure, formed by three pieces of helically stacked Bernal bilayer graphene, has flat bands at charge neutral point…
The single-layer black phosphorus is characteristic for its puckered structure, which has leaded to highly anisotropy in its optical, electronic, and mechanical properties. We report, using the non-equilibrium Green's function approach and…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
We have calculated numerically electron exchange, correlation energies and dynamical polarization function for newly discovered silicene, germanene and black phosphorus (BP), consisting of puckered layers of elemental phosphorus atoms,…
Phosphorene, a single layer of black phosphorus, is a direct-band gap two-dimensional semiconductor with promising charge and spin transport properties. The electronic band structure of phosphorene is strongly affected by the structural…
We study the mean-field broken symmetry phases of charge neutral multilayer rhombohedral graphene within tight-binding approximations including self-consistent extended Hubbard interactions. We used on-site and inter-site Hubbard…
We propose twisted homobilayer of a carbon allotrope, C$_{568}$, to be a promising platform to realize controllable square lattice single-band extended Hubbard model. This setup has the advantage of a widely tunable $t'/t$ ratio without…
Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…
Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zrn+1CnT2, T = O, F, OH, n = 1, 2) van der…
The success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust,…
We experimentally investigate charge transport through the interface between a gold electrode and a black phosphorus single crystal. The experimental $dI/dV(V)$ curves are characterized by well developed zero-bias conductance peak and two…
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…
Anisotropy describes the directional dependence of a material's properties such as transport and optical response. In conventional bulk materials, anisotropy is intrinsically related to the crystal structure, and thus not tunable by the…
We investigate the effect of electron-phonon interactions (EPI) in systems exhibiting one or more flat electron bands close to the Fermi level and a comparatively large phonon energy scale. After solving the self-consistent full-bandwidth…
Moir\'e systems featuring flat electronic bands exhibit a vast landscape of emergent exotic quantum states, making them one of the resourceful platforms in condensed matter physics in recent times. Tuning these systems via twist angle and…