Related papers: Doping icosahedral Fe$_{13}$ with 3d transition el…

The recently reported nickel carbide superconductor, body centered tetragonal $I4/mmm$ Th$_2$NiC$_2$ with T$_c$ = 8.5 K increasing to 11.2 K upon alloying Th with Sc, is found to have very fine structure in its electronic spectrum,…

We show, from first-principles calculations, that the hole-doped side of FeAs-based compounds is different from its electron-doped counterparts. The electron side is characterized as Fermi surface nesting, and SDW-to-NM quantum critical…

In cuprates, electron doping yields a much lower superconducting $T_c$ than hole doping. For recently discovered nickelate superconductors, the analogous doping strategies become more challenging. Consequently, while hole-doped…

We report a theoretical investigation of effects of Mn and Co substitution in the transition metal sites of the kagome-lattice ferromagnet, Fe3Sn2. Herein, hole- and electron-doping effects of Fe3Sn2 have been studied by density-functional…

The spin dynamics in single crystal, electron-doped Ba(Fe1-xCox)2As2 has been investigated by inelastic neutron scattering over the full range from undoped to the overdoped regime. We observe damped magnetic fluctuations in the normal state…

The effect of doping on the electronic structure at the Mn sites in the La_{1-x}Sr_{1+x}MnO_4 series (x=0, 0.3 and 0.5) was studied by means of non-resonant hard X- ray emission spectroscopy (XES). We observe a linear dichroism in the Mn…

We study the many-body electronic structure of the stoichiometric and electron-doped trilayer nickelate Pr$_4$Ni$_3$O$_8$ in comparison to that of the stoichiometric and hole-doped infinite layer nickelate NdNiO$_2$ within the framework of…

Structural and energy stability results for a new class of decahedral structural motif termed decmon (Montejano's decahedra) are presented. After making proper truncations to the regular icosahedron, this structural motif presents exposed…

Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…

In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…

First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate…

Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic…

Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0\leq x \leq 0.25$ and…

We have investigated field evaporation of grounded arsenic (As) doped silicon (Si) clusters consist of 52 atoms with density functional theory to mimic Si nano structures of hundreds of nanometers long standing on a substrate. Six cluster…

We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…

Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…

A review is presented of the static and dynamic magnetic properties of hole-doped cuprate superconductors measured with neutron scattering. A wide variety of experiments are described with emphasis on the monolayer…

$RE$NiO$_3$ is a negative charge transfer energy system and exhibits a temperature-driven metal-insulator transition (MIT), which is also accompanied by a bond disproportionation (BD) transition. In order to explore how hole doping affects…

The enhanced superconductivity in monolayer FeSe on titanates opens a fascinating pathway towards the rational design of high-temperature superconductors. Utilizing the state-of-the-art oxide plus chalcogenide molecular beam epitaxy systems…

Flat monolayers of silver II fluoride, which could be obtained by epitaxial deposition on an appropriate substrate, have been recently predicted to exhibit very strong antiferromagnetic superexchange and to have large potential for ambient…