相关论文: First-principles study the structural, magnetic, o…

Sm{0.5-x}Pr{x}Sr{0.5}MnO{3} exhibits variety of ground states as x is varied from 0 to 0.5. At an intermediate doping of x = 0.3 a charge-ordered CE type antiferromagnetic insulating (AFI) ground state is seen. The transition to this ground…

In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under varying hydrostatic pressures. CrSb2 exhibits…

Iron-chromium forms the basis of most of the stainless steel grades in the markets. Recently new insights into the physical and chemical properties of Fe-Cr based alloys have been obtained. Some of the new results are quite unexpected and…

In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In 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,…

The effect of Cr doping with nominal compositions Mn2-xCrxO3 (0 less than equal to x less than equal to 0.10) has been undertaken to investigate its effect on structural, magnetic, dielectric and magnetoelectric properties. The Cr doping…

The ferrimagnet Mn3Si2Te6 attracts attention because of a recently discovered colossal magnetoresistance (CMR) with unique magnetic field properties. An improved magnetic structure for the material has emerged from a neutron diffraction…

The geometrical and electronic structure of potassium 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 discovery of a new family of high Tc materials, the iron arsenides (FeAs), has led to a resurgence of interest in superconductivity. Several important traits of these materials are now apparent, for example, layers of iron tetrahedrally…

We report $^{75}$As Nuclear Magnetic Resonance data in a single crystal of CaFe$_2$As$_2$. The Knight shift, electric field gradient, and spin-lattice relaxation rate are strongly temperature dependent in the paramagnetic state, and change…

The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…

A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…

First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…

High-entropy spinel oxides provide an excellent platform for investigating entropy-stabilized correlated systems with strong configurational disorder. In this work, we systematically study the temperature evolution of the structural and…

We use ab initio spin-polarized density functional theory to study the magnetic order in a Kagom\'e-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like…

Recently, orthorhombic CuMnAs has been proposed to be a magnetic material where topological fermions exist around the Fermi level. Here we report the magnetic structure of the orthorhombic Cu0.95MnAs and Cu0.98Mn0.96As single crystals.…

We have performed high resolution x-ray scattering measurements on single crystal samples of Ba(Fe(1-x)Cr(x))2As2 (x = 0 to 0.335). These measurements examine the effect of Cr-doping on the high temperature tetragonal (I4/mmm) to low…

The structural, magnetic, and electronic properties of NdFe$_{0.5}$Mn$_{0.5}$O$_3$ have been studied in detail using bulk magnetization, neutron/x-ray diffraction and first principles density functional theory calculations. The material…

We review topological properties of two series of ternary compounds AMgBi (A=K, RB, Cs) and ABC with a hexagonal ZrBeSi type structure. The first series of materials AMgBi are predicted to be topological critical Dirac semimetals. The…

The structure and magnetic properties of Mn1+xV2-xO4 (0<x<=1), a complex frustrated system, were investigated by heat capacity, magnetization, x-ray diffraction, and neutron diffraction measurements. For x<=0.3, a cubic-to-tetragonal (c >…