Related papers: Topological transition in Pb1-xSnxSe using Meta-GG…

Based on first principles calculations, we predicate that Bi on a graphene derivate, $g$-C$_{14}$N$_3$, which involves a $3\times 3$ unit cell of graphene with four C atoms substituted by three N atoms, is a topological insulator with a gap…

Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…

The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to electrically coupling crystalline oxides with semiconductors to realize functional behavior is…

Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…

We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…

Topological insulators are a class of band insulators with non-trivial topology, a result of band inversion due to the strong spin-orbit coupling. The transition between topological and normal insulator can be realized by tuning the…

Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…

Topological insulators are a novel class of quantum materials in which time-reversal symmetry, relativistic (spin-orbit) effects and an inverted band structure result in electronic metallic states on the surfaces of bulk crystals. These…

Topological metamaterials exhibit unusual behaviors at their boundaries, such as unidirectional chiral waves, that are protected by a topological feature of their band structure. The ability to tune such a material through a topological…

We theoretically investigate the phase transition from a non-trivial topological $p$-wave superconductor to a trivial $s$-wave like superconducting phase through a gapless phase, driven by different magnetic textures as an one-dimensional…

Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 25% of…

We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…

Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…

We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resonant feature in the entropy per electron dependence on the…

In this paper we study the topology of the bands of a plasmonic crystal composed of graphene and of a metallic grating. Firstly, we derive a Kronig-Penney type of equation for the plasmonic bands as function of the Bloch wavevector and…

Ge with a quasi-direct band gap can be realized by strain engineering, alloying with Sn, or ultrahigh n-type doping. In this work, we use all three approaches together to fabricate direct-band-gap Ge-Sn alloys. The heavily doped n-type…

Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The…

We report the discovery of superconductivity in binary alloy Sn$_{1-x}$Sb$_{x}$ with $x$ in the range of 0.43 to 0.6, which possesses a modulated rhombohedral structure due to the incommensurate ordering of Sn and Sb layers along the…