Related papers: Comparison between experiment and calculated band …
We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman…
The unusual features of topological semimetals arise from its nontrivial band structure. The impact of strong electron correlations on the topological states remains largely unexplored in real materials. Here, we report the magnetotransport…
Structures and electronic properties of rhombohedral [111] and [110] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve…
Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…
Two-dimensional (2D) electrides are a new concept material in which anionic electrons are confined in the interlayer space between positively charged layers. We have performed angle-resolved photoemission spectroscopy measurements on…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
The structure of the superconducting gap provides important clues on the symmetry of the order parameter and the pairing mechanism. The presence of nodes in the gap function imposed by symmetry implies an unconventional order parameter,…
Hydrogen-rich materials offer a compelling avenue towards room temperature superconductivity, albeit under ultra-high pressure. However, the experimental investigation of the electronic band structure remains elusive, due to the inherent…
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…
Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. The…
Here we study the static and dynamic transport properties of a low energy two-band model proposed previously in E. Martino et al. [PRL 122, 217402 (2019), arXiv:1905.00280], with an anisotropic in-plane linear momentum dependence, and a…
Coupling between different interactions allows to control physical aspects in multifunctional materials by perturbing any of the degrees of freedom. Here, we aim to probe the correlation among structural, electronic and magnetic observables…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…
Recent scanning tunneling microscopy (STM) observation of U-shaped and V-shaped spectra (and their mixture) in superconducting Nd$_{1-x}$Sr$_x$NiO$_2$ thin films has been interpreted as presence of two distinct gap symmetries in this…
The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…
Recent transport experiments have established that two-dimensional electron systems with high-index partial Landau level filling, $\nu^{*} =\nu - \lbrack \nu \rbrack$, have ground states with broken orientational symmetry. In a mean-field…