相关论文: Ge-based Clinopyroxene series: first principles an…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Zinc oxynitride (ZnO$_x$N$_y$) has recently emerged as a highly promising band gap-tunable semiconductor material for optoelectronic applications. In this study, a novel DC reactive sputtering protocol was developed to fabricate…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…
DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
We have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
We report perturbed angular correlation measurements with 111mCd/111Cd and 111In/111Cd probes, at the ISOLDE-CERN facility, in the manganite compounds BaMnO3 , with the 6H and 15R polymorphs, and SrMnO3 , with the 4H polymorph. The electric…
We report a comprehensive study of the electronic structure of CeCoGe$_3$ throughout the entire Brillouin zone in the non-magnetic regime using angle-resolved photoemission spectroscopy (ARPES). The electronic structure agrees in large part…
The transition-metal tetrachalcogenides are a model system to explore the conjunction of correlated electronic states such as charge density waves (CDW), with topological phases of matter. Understanding the connection between these phases…
Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon…
Very recently the new low-temperature (TC ~ 3K) superconductor (SC) SrPd2Ge2 has been reported. This compound is isostructural with curently intensively studied group of so-called "122" SC's (based on tetragonal AM2Pn2 phases, where A are…
Recently a paper of Klimovskikh et al. was published presenting experimental and theoretical analysis of the graphene/Pb/Pt(111) system. The authors investigate the crystallographic and electronic structure of this graphene-based system by…
The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the…
We examine the interdependence of structural and electronic properties of two substituted pyrene crystals by means of combined spectroscopic probes and density-functional theory calculations. One derivative features n-hexyl side groups,…