相关论文: Site preference of dopant elements in Nd2Fe14B

TiO$_2$ anatase doped with Co has been recently reported to exhibit room-temperature ferromagnetism. $Ab$ $initio$ study on substitutional Co doping, however, yielded much larger magnetic moment for Co than experiment. Our calculations…

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

The recent discovery of superconductivity in Sr-doped NdNiO$_2$, with a critical temperature of $10-15$ K suggests the possibility of a new family of nickel-based high-temperature superconductors (HTS). NdNiO$_{2}$ is the $n=\infty$ member…

Dilute magnetic semiconductors (DMS) are nonmagnetic semiconductors doped with magnetic transition metals. The recently discovered DMS material (Ba$_{1-x}$K$_{x}$)(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ offers a unique and versatile control of…

We report on a comprehensive combined experimental and theoretical study of Curie temperature trends in (Ga,Mn)As ferromagnetic semiconductors. Broad agreement between theoretical expectations and measured data allows us to conclude that…

The Heusler compounds Mn$_2$TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As, Sb) are of large interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of the structural and magnetic…

The local atomic environments and magnetic properties were investigated for a series of Co(1+x)Fe(2-x)Si (0<x<1) Heusler compounds. While the total magnetic moment in these compounds increases with the number of valance electrons, the…

To investigate the structural and magnetic properties of Cr-doped M-type strontium hexaferrite (SrFe$_{12}$O$_{19}$) with x = (0.0, 0.5, 1.0), we perform first-principles total-energy calculations relied on density functional theory. Based…

Intermetallic compounds R2Fe17 are perspective for applications as permanent magnets. Technologically these systems must have Curie temperature Tc much higher than room temperature and preferably have easy axis anisotropy. At the moment…

RRhGe (R=Tb, Dy, Er, Tm) compounds have been studied by a number of experimental probes and theoretical ab initio calculations. These compounds show very interesting magnetic and electrical properties. All the compounds are…

Geometrically frustrated structures combined with competing exchange interactions that have different magnitudes are known ingredients for achieving exotic properties. Herein, we studied detailed structural, magnetic, thermal (specific…

We analyze the influence of different on-site and inter-site interactions on the Curie temperature of transition metal magnetic elements. The numerical calculations show the well known result that the on-site Coulomb repulsion helps…

The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others…

We investigate the effects of magnetic inhomogeneities and thermal fluctuations on the magnetic properties of a rare earth intermetallic compound, Nd$_2$Fe$_{14}$B. The constrained Monte Carlo method is applied to a Nd$_2$Fe$_{14}$B bulk…

Multiferroic materials, particularly rare-earth orthochromates (RECrO$_3$), have garnered significant interest due to their unique magnetic and electric-polar properties, making them promising candidates for multifunctional devices.…

Laves RFe2 compounds, where R is a rare earth, exhibit technologically relevant properties associated with the interplay between their lattice geometry and magnetism. We apply ab~initio calculations to explore how magnetic properties of Fe…

In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce…

The rare earth magnetic order in pure and doped Er$_{(1-x)}$Ho$_{x}$Ni$_2$B$_2$C (x~=~0,~0.25,~0.50,~0.75,~1) single crystal samples was investigated using magnetization and neutron diffraction measurements. Superconducting quaternary…

With a goal to produce giant magnetic moment in Mn$_{13}$ cluster which will be useful for practical applications, we have considered the structure and magnetic properties of pure Mn$_{13}$ cluster and substitutionally doped it with X = Ti,…

The RPO4 orthophosphates (R = rare earth element) have recently attracted a wide interest due to the strong coupling between their electronic, orbital and structural ordering parameters resulting in a variety of functional properties.…