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The methyl groups in hexamethylbenzene C$_6$(CH$_3$)$_6$ become magnetically ordered at the molecular level below 118 K. This is also near the temperature at which the system structurally transitions from triclinic to a unique near-cubic…
We report bcc-like crystal structures in 2-4 ML Fe films grown on fcc Cu(100) using scanning tunneling microscopy. The local bcc structure provides a straightforward explanation for their frequently reported outstanding magnetic properties,…
The first measurements of the magnetic dipole hyperfine structure constants A in singly ionized thulium revealed substantial discrepancies with the corresponding calculations [Mansour et al., NIMB 40, 252 (1989)]. More recent measurements…
The magnetic properties of single crystalline EuPtGe$_3$, crystallizing in the non-centrosymmetric BaNiSn$_3$-type crystal structure, have been studied by means of magnetisation, electrical resistivity, heat capacity and $^{151}$Eu…
Single crystals of Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$, $x<0.37$, have been grown and characterized by structural, magnetic and transport measurements. These measurements show that the structural/magnetic phase transition found in pure…
The physical properties of single-crystalline SmBe$_{13}$ with a NaZn$_{13}$-type cubic structure have been studied by electrical resistivity ($\rho$), specific heat ($C$), and magnetization ($M$) measurements in magnetic fields of up to 9…
Single crystals of (Nd1-xCex)2Fe14B are grown out of Fe-(Nd,Ce) flux. Chemical and structural analysis of the crystals indicates that (Nd1-xCex)2Fe14B forms a solid solution until at least x = 0.38 with a Vegard-like variation of the…
Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H,…
We have grown (InyGa1-y)1-xMnxAs ferromagnetic semiconductor layers with Mn composition x up to 0.13 on InP substrates by molecular beam epitaxy. Near the lattice-matched composition, i.e., y ~ 0.53, the Curie temperature increases linearly…
One of the most active classes of nanostructures is Fullerene C$_{20}$, which has been exploited as an active component in significant applications. In this investigation, we used Monte Carlo simulations to investigate the magnetic and…
BaFe$_2$S$_3$ and BaFe$_2$Se$_3$ are the only two quasi-one-dimensional iron-based compounds that become superconductors under pressure. Interestingly, these two compounds exhibit different symmetries and properties. While more detailed and…
Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic…
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently…
Sharp magnetization switching and large magnetoresistance were previously discovered in single crystals of 2H-Fe$_x$TaS$_2$ and attributed to the Fe superstructure and its defects. We report similar sharp switching in 1T-Fe$_x$TiS$_2$…
We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…
The magnetic structure of superconducting Eu(Fe0.82Co0.18)2As2 is unambiguously determined by single-crystal neutron diffraction. A long-range ferromagnetic order of the Eu2+ moments along the c-direction is revealed below the magnetic…
The layered honeycomb magnet $\alpha$-RuCl$_3$ has been suggested to exhibit a field-induced quantum spin liquid state, in which the reported large thermal Hall effect close to the half-quantized value still remains a subject of debate.…