Related papers: First-principles study the structural, magnetic, o…

Using first-principles density functional calculations, we study the possible phases of CeMnNi$_{4}$ and show that the ground state is ferromagnetic. We observed the hexagonal phase to be lowest in energy whereas experimentally observed…

Motivated by recent experiments on the itinerant helimagnet MnSi, we study general properties of helical spin crystals - magnetic structures obtained by superposing distinct spin spirals. An effective Landau description of helical spin…

Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped clusters and crystals are obtained from density functional…

The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…

We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to <100> (Type III) rather than spins parallel to <110> (Type IV).…

The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…

Magnetic anisotropy is essential for stabilizing two-dimensional (2D) magnetism, which has significant applications in spintronics and the advancement of fundamental physics. In this work, we examine the electronic structure and magnetic…

The study particularly focuses on the effect of the Cr co-doping on the structural, optical and magnetic properties of Zn0.99Fe0.01O. Zn0.99-xFe0.01CrxO (x =0, 0.01, 0.03 and 0.05) nanoparticles. Powder x-ray diffraction (XRD) analysis…

We studied the stable magnetic structure of ordered Nd$_{6}$Fe$_{14-x}$Ga$_x$ ($x = 0, 1)$ alloys, which appears in the grain-boundary (GB) phase of Nd-Fe-B permanent magnets, using first-principles techniques. Slight Ga doping ($x = 1$)…

We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…

We report on measurements of the magnetic susceptibility and electrical resistance under He-gas pressure on single crystals of Ca(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$. We find that for properly heat-treated crystals with modest…

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…

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…

MCrS2 compounds (M=Li, Na, K, Cu, Ag, and Au) with triangular Cr layers show large variety of magnetic ground states ranging from 120-degree antiferromagnetic order of Cr spins in LiCrS2 to double stripes in AgCrS2, helimagnetic order in…

Electronic structure, electrical transport, dc and ac magnetization properties of the hole substituted (Sr2+) partially B-site disordered double perovskite Pr2-xSrxCoMnO6 system have been investigated. Electronic structure was probed by…

To explore the electronic structure of the first aromatic superconductor, potassium-doped solid picene which has been recently discovered by Mitsuhashi et al with the transition temperatures $T_c=7 - 20$ K, we have obtained a…

A comparative analysis of the properties of FeSe${}_{1-x}$Te${}_{x}$ crystals in the range of x values of about 0.4 and pure FeSe crystals is presented. We found that the anomaly in R (T) at the structural transition for the former differs…

The electronic structure and magnetic properties of CrSb$_2$ have been investigated by ab-initio calculations with an emphasis on the role of the magnetic structure for the ground state. The influence of correlation effects has been…

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…

The structural properties of the ROFeM (R=La, Nd; M=As, P) materials have been analyzed by means of electron diffraction, high-resolution transmission-electron microscopy (TEM) and in-situ cooling TEM observations. The experimental results…