Related papers: A first principles study of wurtzite-structure MnO
The exchange interactions and magnetic structure in layered system CuMnO2 (mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with triangular layers distorted due to orbital ordering of the Mn3+ ions, are studied by…
We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with…
We present a novel multiferroic double perovskite compound, CaZnFeOsO$_6$ (CZFOO), exhibiting combined ferroelectric and ferrimagnetic properties. Through ab initio density functional theory calculations, we predict CZFOO as a unique…
We combine the results of magnetic and transport measurements with neutron diffraction data to construct the structural and magnetic phase diagram of the entire family of SrMn$_{1-x}$Ru$_{x}$O$_3$ ($0 \leqslant x \leqslant 1$) perovskites.…
Electric-field control of magnetization promises to substantially enhance the energy efficiency of device applications ranging from data storage to solid-state cooling. However, the intrinsic linear magnetoelectric effect is typically small…
Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data,…
The crystal and magnetic structure of polycrystalline $La{}_{0.5-x}Nd{}_{x}Ca_{0.5}MnO{}_{3}$ (0.0 \ensuremath{\le} x \ensuremath{\le} 0.5) samples have been investigated using magnetization, resistivity, transmission electron microscope,…
We report on the fabrication of pseudomorphic wurtzite GaMnN grown on GaN with Mn concentrations up to 10% using molecular beam epitaxy. According to Rutherford backscattering the Mn ions are mainly at the Ga-substitutional positions, and…
The functional characteristics of double perovskites with unique ferromagnetic-insulator ground state have been controversial due to the unavoidable presence of anti-site disorders (ASDs). Here, we aim to investigate the origin of magnetic…
We present a study of the electronic structure and magnetism of Co$_2$MnAl, CoMnVAl and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co$_2$MnAl is a…
We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enables efficient and accurate exploration of stable magnetic…
Recently theoretical works predict that some semiconductors (e.g. ZnO) doped with magnetic ions are diluted magnetic semiconductors (DMS). In DMS magnetic ions substitute cation sites of the host semiconductor and are coupled by free…
An experimental determination of the magnetic pair distribution function (mPDF) defined in an earlier paper (Frandsen, Yang, and Billinge. (2014) Acta Crystallogr. A, 70(1), 3-11) is presented for the first time. The mPDF was determined…
Some doped semiconductors have recently been shown to display superconductivity or weak ferromagnetism. Here we investigate the electronic structure and conditions for magnetism in a supercells of cubic XW_{26}O_{81}, where X=Nb,V and Re.…
The most powerful magnets for high temperature applications are Sm-Co-based alloys with a microstructure that combines magnetically soft and hard regions. The microstructure consists of a dense domain-wall-pinning network that endows the…
A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that…
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…
Polarized Neutron Reflectometry and magnetometry measurements have been used to obtain a comprehensive picture of the magnetic structure of a series of La{2/3}Sr{1/3}MnO{3}/Pr{2/3}Ca{1/3}MnO{3} (LSMO/PCMO) superlattices, with varying…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
The structural distortion and magnetoelastic coupling induced through commensurate magnetism has been investigated by neutron diffraction in structurally related MnWO$_4$ and NaFe(WO$_4$)$_2$. Both systems exhibit a competition of…