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

Experimental results that BaIn2As2 and Ca(Sr)In2As2, which are the same class of alkali metal compounds, belong to different structural phases have puzzled the current materials physics community. Here, we investigate the pressure-induced…

The pairing mechanism in iron-based superconductors is the subject of ongoing debate. Proximity to an antiferromagnetic phase suggests that pairing is mediated by spin fluctuations, but orbital fluctuations have also been invoked. The…

We report detailed measurements of temperature dependence and ab initio lattice dynamical calculations of the phonon density-of-states of two Sr based iron pnictide parent compounds; SrFe2As2 and SrFeAsF. Although both compounds undergo a…

To elucidate the role played by the transition metal ion in the pnictide materials, we compare the electronic and magnetic properties of BaFe_{2}As_{2} with BaMn_{2}As_{2}. To this end we employ the LDA+Gutzwiller method to analyze the mass…

The role of Co substitution in the low-energy electronic structure of Ca(Fe$_{0.944}$Co$_{0.056}$)$_2$As$_2$ is investigated by resonant photoemission spectroscopy and density functional theory. The Co 3d-state center-of-mass is observed at…

The density functional non-interacting susceptibility has been analyzed in different phases of CaFe2As2 and compared with similar data for pure d-metals. The conditions for the "no local moment" itinerant state with large frustrations are…

With the proposed Hund's rule correlation picture, i.e. the fluctuating Fe local moments with the As-bridged antiferromagnetic superexchange interactions, the exceptional collapsed tetragonal phase and related phase transitions observed in…

By carefully choosing parameters and including more semi-core orbitals as valence electrons, we have constructed a high quality projected augmented wave (PAW) dataset that yields results comparable to existing full-potential linearized…

The electrodynamic properties of Ba(Fe$_{0.92}$Co$_{0.08})_2$As$_{2}$ and Ba(Fe$_{0.95}$Ni$_{0.05})_As$_{2}$ single crystals have been investigated by reflectivity measurements in a wide frequency range. In the metallic state, the optical…

Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X$_{2}$PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse…

Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…

Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the first time and compared with well known antiferromagnetic…

We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn = As and Sb), which is isostructural to the parent compound of the high temperature superconductor LaFeAsO1-xFx. Using density…

Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…

We use polarization-resolved Raman spectroscopy to study the anisotropy of the electronic characteristics of the iron-pnictide parent compounds $A$Fe$_{2}$As$_{2}$ ($A$~=~Eu, Sr). We demonstrate that above the structural phase transition at…

Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…

We use density functional theory within the local density approximation (LDA), LDA+U, generalized gradient approximation (GGA), GGA+U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the…

Structural features of newly found perovskite-based iron pnictide oxide system have been systematically studied. Compared to REFePnO system, perovskite-based system tend to have lower Pn-Fe-Pn angle and higher pnictogen height owing to low…