Related papers: Light Transition Metal Monatomic Chains
Dimer models are well known as prototypes for locally constrained physics. They describe systems in which every site on a lattice must be attached to one dimer. Loop models are an extension of this idea, with the constraint that two dimers…
We investigate the electronic structure of 4d transition metal oxides, CaRuO3 and SrRuO3. The analysis of the photoemission spectra reveals significantly weak electron correlation strength (U/W ~ 0.2) as expected in 4d systems and resolves…
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been reported as ferromagnetic, developing an air stable and…
We investigate atomic and electronic structures of the intriguing low temperature phase of IrTe2 using high-resolution scanning tunneling microscopy and spectroscopy. We confirm various stripe superstructures such as $\times$3, $\times$5,…
In the present work, we investigated the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe$_2$ using density functional theory (DFT). Our results demonstrate the tunability of Dirac nodes'…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Layered transition-metal compounds have received great attention owing to their novel physical properties. Here, we present the structural, electronic, thermal, and magnetic properties of BaMn2Sb2 and Ba2Mn3Sb2O2 single crystals, both with…
The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and…
Nodal-line semimetals with magnetic orders have been theoretically predicted and experimentally observed in only few compounds. We theoretically explore the electronic structure in bulk and boundary of such a magnetic nodal-line state by…
Ions of the same charge inside confining potentials can form crystalline structures which can be controlled by means of the ions density and of the external trap parameters. In particular, a linear chain of trapped ions exhibits a…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
A two-dimensional gas of non-interacting quasiparticles in a nearly periodic potential is considered at zero temperature. The potential is a superposition of a periodic potential, induced by the charge density wave of a Wigner crystal, and…
We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene upon the presence of grain boundaries (GBs). Our results reveal an…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
A topological Dirac semimetal is a novel state of quantum matter which has recently attracted much attention as an apparent 3D version of graphene. In this paper, we report critically important results on the electronic structure of the 3D…
In this paper a model for $3d$-subsystem of transition $3d$-metals has been proposed and used for calculation of the cohesive energy dependent on $3d$-band filling of particular metal, its bandwidth and effective intra-atomic interaction…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
Transition metal dichalcogenides (TMDs) exhibit unconventional Landau level (LL) spectra that cannot be fully captured by an effective mass approximation or a minimal two-band Dirac model. Namely, TMDs show an anomalous, upward-sloping…
This work presents electronic and magnetic properties of selected members in the cubic Laves phase series Nd1-xPrxCoNi and Ce0.25Pr0.75CoNi, together with the corresponding binary compositions (NdCo2, NdNi2, PrCo2, PrNi2, CeCo2, CeNi2),…
Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition…