相关论文: Using first-principles calculations to screen for …

The ordered L1$_0$ FeNi phase (tetrataenite) is recently considered as a promising candidate for the rare-earth free permanent magnets applications. In this work we calculate several characteristics of the L1$_0$ FeNi, where most of the…

LuFe$_4$Ge$_2$ crystallizes in the ZrFe$_4$Si$_2$-type structure, hosting chains of Fe-tetrahedra giving rise to geometric frustration and low-dimensionality. The compound orders antiferromagnetically at around 36 K accompanied by a…

Since Reactor Pressure Vessel steels are ferromagnetic, they provide a convenient means to monitor changes in the mechanical properties of the material upon irradiation with high energy particles, by measuring their magnetic properties.…

The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…

We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…

Since thermal fluctuations become more important as dimensions shrink, it is expected that low-dimensional magnets are more sensitive to lattice distortions and phonons than bulk systems are. Here we present a fully relativistic…

The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads to a half-metallic property and produces a magnetic moment of…

We report a detailed study of the magnetic properties, critical analysis of magnetization, and magnetocaloric effect of a spin-$2$ kagome lattice YCa$_3$(MnO)$_3$(BO$_3$)$_4$. The experiments are complemented by the density functional band…

Both DC and AC magnetization measurements were performed on the NdFeAsO0.88F0.12 superconductor to investigate the influence of magnetism on the superconducting properties of this system. The crossover of the ZFC and FC magnetic…

Magnetic damping has a significant impact on the performance of various magnetic and spintronic devices, making it a long-standing focus of research. The strength of magnetic damping is usually quantified by the Gilbert damping constant in…

Evolution of magnetism in single crystals of the van der Waals compound VI3 in external pressure up to 7.3 GPa studied by measuring magnetization and ac magnetic susceptibility is reported. Four magnetic phase transitions, at T1 = 54.5 K,…

We performed first - principles relativistic full-potential linearized augmented plane wave calculations for strained tetragonal ferromagnetic La(Ba)MnO$_3$ with an assumed experimental structure of thin strained tetragonal…

We present experimental evidence for small-moment magnetism below the ferromagnetic transition temperature (T_c3 = 183 K) in the quasi-one-dimensional metal BaIrO_3. Further, we identify rearrangement of the local magnetic moment…

First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only…

The ultrasonic properties of La$_{1-x}$Ca$_{x}$MnO$_{3}$ ($x\approx 0.25$) with the Curie temperature $T_C$ about 200 K are studied. Temperature dependences of longitudinal and transverse sound velocities were measured in zero magnetic…

We present combined spin model and first principles electronic structure calculations to study the weak ferromagnetism in bulk Mn$_3$Z (Z=Sn, Ge, Ga) compounds. The spin model parameters were determined from a spin-cluster expansion…

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…

The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…

We investigate the effect of strain and film thickness on the orbital and magnetic properties of LaSrCrO$_3$ (LSCO)/LaSrMnO$_3$ (LSMO) heterostructures using bulk magnetometry, soft X-ray magnetic spectroscopy, first-principles density…

Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…