相关论文: mechanical properties of CaFe2As2 ab-initio study

The pairing symmetry is one of the major issues in the study of iron-based superconductors. We adopt a low-energy effective kinetic model based on the first-principles band structure calculations combined with the $J_1$-$J_2$ model for…

The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ~10 mH or less. Calculations with…

The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method…

We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…

We investigate the role of ligand states in the electronic properties of CaFe2As2 using high-resolution hard x-ray photoemission spectroscopy (HAXPES) at different sample temperatures. Experimental results indicate that the binding energy…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We study the magnetic excitation spectra in the paramagnetic state of BaFe$_{2}$As$_{2}$ from the \textit{ab initio} perspective. The one-particle excitation spectrum is determined within the combination of the density functional theory and…

The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…

We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…

Understanding the mechanism and symmetry of electron pairing in iron-based superconductors represents an important challenge in condensed matter physics [1-3]. The observation of magnetic flux lines - "vortices" - in a superconductor can…

Recent developments in the physics of low density trapped gases make it worthwhile to verify old, well known results that, while plausible, were based on perturbation theory and assumptions about pseudopotentials. We use and extend recently…

We report specific-heat and resistivity experiments performed in parallel in a Bridgman-type of pressure cell in order to investigate the nature of pressure-induced superconductivity in the iron pnictide compound CaFe2As2. The presence of a…

Iron-based compounds (IBS) display a surprising variety of superconducting properties that seems to arise from the strong sensitivity of these systems to tiny details of the lattice structure. In this respect, systems that become…

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…

Intrinsic, in-plane anisotropy of electrical resistivity was studied on mechanically detwinned single crystals of SrFe$_2$As$_2$ above and below the temperature of the coupled structural/magnetic transition, $T_{\textrm{TO}}$. Resistivity…

The newly discovered CaFe$_4$As$_3$ system displays low-temperature Fermi liquid behavior, with enhanced electron-electron correlations. At high temperatures, the magnetic susceptibility shows Curie-Weiss behavior, with a large…

Spatial profiles of the pressure have been measured in atomic Fermi gases with primarily 2D kinematics. The in-plane motion of the particles is confined by a gaussian-shape potential. The two-component deeply-degenerate Fermi gases are…

Starting from the orthorhombic magnetically ordered phase, we investigate the effects of uniaxial tensile and compressive stresses along a, b, and the diagonal a+b directions in BaFe2As2 and CaFe2As2 in the framework of ab initio density…

We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…

The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…