Related papers: Atomic layer doping of Mn magnetic impurities from…

It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…

We thoroughly investigate the effect of nonmagnetic Sn doping on the electronic and magnetic properties of antiferromagnetic topological insulator MnBi$_2$Te$_4$. We observe that Sn doping reduces the out-of-plane antiferromagnetic (AFM)…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…

Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…

Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…

Motivated by recent STM experiments, we present a theoretical study of the electronic and magnetic properties of the Mn-induced acceptor level obtained by substituting a single Ga atom in the (110) surface layer of GaAs or in one of the…

Using first-principles density functional theory method, we have investigated the distribution and magnetism of doped Mn atoms in the vicinity of the 3 (112) grain boundary in Ge. We find that at low concentration, the substitutional sites…

The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…

Strong correlated manganites are still under intense research owing to their complex phase diagrams in terms of the Sr-doping and their sensitivity to intrinsic and extrinsic structural deformations. Here, we performed x-ray absorption…

Control of magnetic states by external factors has garnered a mainstream status in spintronic research for designing low power consumption and fast-response information storage and processing devices. Previously, magnetic-cation…

We report an \emph{ab inito} investigation on the ground-state atomic configuration, electronic structures, magnetic and spin-dependent transport properties of Mn-doped Au$_{25}$ nanoclusters protected by thiolate. It is found that the most…

Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…

We employ first-principles calculations to explore interstitial engineering as a strategy to tailor the hard magnetic properties of Fe2MnSn Heusler alloy, establishing its potential as a rare-earth-free permanent magnet. By introducing…

To understand newly discovered superconductivity in Fe--based systems, we investigate electronic structure and magnetic properties of Fe$_{1+x}$Te using first--principles density functional calculations. While the undoped FeTe has the same…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

We report on detailed structural, electronic and magnetic studies of GdMn$_{1-x}$Cr$_x$O$_3$ for Cr doping levels 0 $\le$ $x$ $\le$ 1. In the solid solutions, the Jahn-Teller distortion associated with Mn$^{3+}$ ions gives rise to major…

Annealing Mg-implanted homoepitaxial GaN at temperatures at or above 1400 {\deg}C eliminates the formation of inversion domains and leads to improved dopant activation efficiency. Extended defects in the form of inversion domains contain…

The phase diagram of electron-doped pnictides is studied varying the temperature, electronic density, and isotropic quenched disorder strength by means of computational techniques applied to a three-orbital ($xz$, $yz$, $xy$) spin-fermion…

Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…

We show that suitably-designed magnetic semiconductor heterostructures consisting of Mn delta-doped GaAs and p-type AlGaAs layers, in which the locally high concentration of magnetic moments of Mn atoms are controllably overlapped with the…