Related papers: Magnetic anisotropy energy in disordered Ge_{1-x}M…
We perform first principles calculations of the magnetocrystalline anisotropy energy (MAE) of the L1_{0}-like Fe_{x}Pt_{1-x} samples studied experimentally by Barmak and co-workers in [J. Appl. Phys. 98 (2005) 033904]. The variation of…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…
Ferromagnetic resonance (FMR) study of magnetic anisotropy is presented for thin layers of IV-VI diluted magnetic semiconductor Ge1-xMn xTe with x=0.14 grown by molecular beam epitaxy (MBE) on KCl (001) substrate with a thin PbTe buffer.…
We perform first principles calculations of the magnetocrystalline anisotropy energy in the five L10 FePt samples studied experimentally by Ding et al. [J. App. Phys. 97, 10H303 (2005)]. The effect of temperature-induced spin fluctuations…
Accurate modelling of magnetism is pivotal for elucidating the microscopic origins of magnetic phenomena in functional materials. However, for a specified class of materials, such as random dilute ferromagnets or alloys, the reliance on…
To understand the effect of molecular environment on the electronic and magnetic properties of the single-molecule magnet (SMM) Mn$_{12}$, we explore two possible means for adding extra electrons to molecule. We explore both substitution of…
We use first principles calculations to investigate how deviations from perfect chemical order affect the magneto-crystalline anisotropy energy (MAE) in L$1_0$ FeNi. We first analyze the local chemical environment of the Fe atoms in various…
The influence of the mechanical strain and chemical substitution on the magnetic anisotropy energy (MAE) of Cr$_2$O$_3$ is studied using first-principles calculations. Dzyaloshinskii-Moriya interaction contributes substantially to MAE by…
We present a theory of magnetic anisotropy in ${\rm III}_{1-x}{\rm Mn}_{x}{\rm V}$ diluted magnetic semiconductors with carrier-induced ferromagnetism. The theory is based on four and six band envelope functions models for the valence band…
Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted ferromagnetic semiconductor GeMnTe were performed using using OpenMX package with fully relativistic pseudopotentials. The influence of hole…
For the first time, this study shows that distortion in a crystal structure due to magnetic effect is possible in a lattice with extreme chemical disorder. The multicomponent equimolar transition metal oxide (ME TMO), (Co,Cu,Mg,Ni,Zn)O,…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
Magnetic anisotropy in complex oxides often originates from the complex interplay of several factors, including crystal structure, spin-orbit coupling, and electronic interactions. Recent studies on Ru-substituted $La_{0.70}Sr_{0.30}MnO_3$…
The cubic lattice symmetry of ferromagnetic homogeneously disordered alloys is when a compositional modulation is imposed. This can have a profound influence on the magnetocrystalline anisotropy energy (MAE). We describe our ab-initio…
Thin film effects on the Magnetocrystalline Anisotropy Energy (MAE) of MnN were studied using density functional theory (DFT). Initially, strain effects on bulk MnN were considered as a proxy for lattice-matching induced strain and a linear…
We present a theoretical approach to calculate the molecular magnetic anisotropy parameters, $D_M$ and $E_M$ for single molecule magnets in any eigenstate of the exchange Hamiltonian, treating the anisotropy Hamiltonian as a perturbation.…
Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…
The magnetic properties of metal-organic complexes are strongly influenced by conformational changes in the ligand. The flexibility of Fe-tetra-pyridyl-porphyrin molecules leads to different adsorption configurations on a Au(111) surface.…
We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si…
We use first-principles-based calculations to investigate the interplay between chemical order and the magnetic properties of $L1_0$ FeNi. In particular, we investigate how deviations from perfect chemical order affect the energy difference…