相关论文: First-principles study the structural, magnetic, o…
We use powder neutron diffraction to study the spin and lattice structures of polycrystalline samples of nonsuperconducting PrFeAsO and superconducting PrFeAsO0.85F0.15 and PrFeAsO0.85. We find that PrFeAsO exhibits an abrupt structural…
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Critical current density was studied in single crystals of Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ for the values of $x$ spanning the entire doping phase diagram. A noticeable enhancement was found for slightly underdoped crystals with the peak at…
The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
The mechanisms underlying the enhancement of magnetic anisotropies (MAs) of Sm ions, owing to valence electrons at the Sm site and the screened nuclear charges of ligands, are clarified using a detailed analysis of crystal fields (CF). In…
The crystal structures, martensitic structural transitions and magnetic properties of MnCo1-xFexSi (0 <= x <= 0.50) alloys were studied by differential scanning calorimetry (DSC), x-ray powder diffraction (XRD) and magnetic measurements. In…
Mercury has perhaps the strangest behavior of any of the metals. Although the other metals in column IIB have an $hcp$ ground state, mercury's ground state is the body centered tetragonal $\beta$Hg phase. The most common phase of mercury is…
The crystal and magnetic structure of polycrystalline $La{}_{0.5-x}Nd{}_{x}Ca_{0.5}MnO{}_{3}$ (0.0 \ensuremath{\le} x \ensuremath{\le} 0.5) samples have been investigated using magnetization, resistivity, transmission electron microscope,…
We use neutron powder diffraction to investigate the magnetic and crystalline structure of Cr$_2$GaN. A magnetic phase transition is identified at $T \approx 170$ K, whereas no trace of structural transition is observed down to 6 K.…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
Electronic and magnetic properties of the heavily H-doped LaFeAsO$_{1-x}$H$_x$ $(x\sim0.5 )$ were studied in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). We found a…
Simple structures of MnX binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion (X = Sb, As, P) by means of the all-electron FLAPW method within local spin density and generalized gradient…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of…
ThCr2Si2-type phosphide ACo2P2 (A=Rare earth elements) has the same structure as iron arsenides, but their magnetic behaviors are quite distinct. In this paper, we for the first time grew a series of La1-xCexCo2P2 single crystals (x=0.0…
Electrical resistivity measurements of detwinned single crystals of the representative iron arsenide Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ reveal a dramatic in-plane anisotropy associated with the tetragonal-to-orthorhombic structural transition…
Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…
Stabilization of unusual spin-orbit driven magnetic orderings are achieved for chains of Mn atoms deposited on a W(110) substrate. First-principles electronic structure calculations show that the ground state spin configuration is…
The crystal structure of a disordered form of Cr$_{1/3}$NbS$_2$ has been characterized using diffraction and inelastic scattering of synchrotron radiation. In contrast to the previously reported symmetry (P6$_3$22), the crystal can be…