相关论文: A first principles study of wurtzite-structure MnO

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…

Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong correlations and spin-orbit interaction. Furthermore the…

Collinear and non-collinear spin structures of wurtzite phase CoO often appearing in nano-sized samples are investigated using first-principles density functional theory calculations. We examined the total energy of several different spin…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

(Ga,Mn)As in wurtzite crystal structure, is coherently grown by molecular beam epitaxy on the {1100} side facets of wurtizte (Ga,In)As nanowires and further encapsulated by (Ga,Al)As and low temperature GaAs. For the first time a true…

A microscopic explanation for the room temperature ferromagnetism in diluted ZnO:Co is at present rather elusive. Although standard secondary phases can usually be ruled out, it is less clear whether regions with high Co concentration…

The prediction of ferromagnetism at room temperature in Co-ZnO thin films has generated a large interest in the community due to the possible applications. However, the results are controversial, going from ferromagnetism to…

We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…

Using {\it ab initio} total energy density-functional theory calculations, we investigate the electronic, structural and magnetic properties of Manganese doped Germanium nanowires. The nanowires have been constructed along the [110]…

The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…

Thick film layered magnetoelectric composites consisting of ferromagnetic and ferroelectric phases have been synthesized with nickel ferrite (NFO), cobalt ferrite (CFO), La0.7Sr0.3MnO3 (LSMO), or La0.7Ca0.3MnO3 (LCMO) and lead zirconate…

We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…

We report an unusual evolution of structure and magnetism in stoichiometric MnO clusters based on an extensive and unbiased search through the potential energy surface within density functional theory. The smaller clusters, containing up to…

In order to elucidate the nature of ferromagnetic signatures observed in (Zn,Co)O we have examined experimentally and theoretically magnetic properties and spin-dependent quantum localization effects that control low-temperature…

This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…

We discuss the properties of semiconducting bulk ZnO when substituted with the magnetic transition metal ions Mn and Co, with substituent fraction ranging from $x$ = 0.02 to $x$ = 0.15. The magnetic properties were measured as a function of…

Double perovskites R2NiMnO6 (R= Rare earth element) (RNMO) are a significant class of materials owing to their varied tunability of the magnetic and electrical properties with the structural modifications. Pr2NiMnO6 (PNMO) is one of the…

In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…

Recently, d0 ferromagnetic materials have been projected as one of the promising novel materials for spintronics applications. In this work, we have studied Li-doped ZnO compounds, i.e. Zn1-xLixO (x=0, 0.02, 0.04, and 0.06) samples,…

Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…