相关论文: Structural stability of Fe5Si3 and Ni2Si studied b…

In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…

The majority of the iron-based superconductors (FeSCs) exhibit a two-dimensional square lattice structure. Recent reports of pressure-induced superconductivity in the spin-ladder system, BaFe$_2$X$_3$ (X =S,Se), introduce a…

We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…

We performed comprehensive theoretical and experimental studies of the electronic structure and the Fermi surface topology of two novel quantum materials, MoSi$_2$ and WSi$_2$. The theoretical predictions of the electronic structure in the…

Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we report a group of sodium iron orthosilicates Na2FeSiO4, the…

We report the results of our investigations on a polycrystalline sample of Lu$_2$Ir$_3$Si$_5$ which crystallizes in the U$_2$Co$_3$Si$_5$ type structure (Ibam). These investigations comprise powder X-ray diffraction, magnetic…

The realization of unconventional quantum phases in frustrated and spin-orbit coupled materials remains at the forefront of quantum materials research. Here we report the synthesis and discovery of NiIrO3, the first honeycomb iridate with…

In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te)…

The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6…

We develop a hyperelastic constitutive model for graphene --- describing in-plane deformations involving both large isotropic and deviatoric strains --- based on the invariant-theoretic approach to representation of anisotropic functions.…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

The pressure-temperature phase diagram of multiferroic $Ni_3V_2O_8$ is investigated for hydrostatic pressures up to 2 GPa. The stability range of the ferroelectric phase associated with the incommensurate helical spin order is reduced by…

Structural, magnetic and electrical-transport properties of {\alpha}-LiFeO2, crystallizing in the rock salt structure with random distribution of Li and Fe ions, have been studied by synchrotron X-ray diffraction, 57Fe M\"ossbauer…

Using X-ray diffraction, DSC and magnetization measurements, a magnoestructural map of the (Mn,Fe)3(Si,P) system was assembled and reported in the current paper. Besides the already known cubic phase for Mn3-xFexSi system and the tetragonal…

NiBi3 polycrystals were synthesized via a solid state method. X-ray diffraction analysis shows that the main phase present in the sample corresponds to NiBi3 in a weight fraction of 96.82 % according to the refinement of the crystalline…

We investigated pressure effects on the nontrivial heavy-fermion antiferromagnet CeMnSi by means of electrical resistivity and powder X-ray diffraction. With increasing pressure, the antiferromagnetic order of Mn (T_N ~ 240 K at ambient…

BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from…

Research over the years has shown that the formation of the Fe$_3$Si phase in FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify the…

The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…

We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…