Related papers: mechanical properties of CaFe2As2 ab-initio study
The ab-plane resistivity of Ba(Fe1-xRux)2As2 (x = 0.00, 0.09, 0.16, 0.21, and 0.28) was studied under nearly hydrostatic pressures, up to 7.4 GPa, in order to explore the T-P phase diagram and to compare the combined effects of…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
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…
The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
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…
We report the complex dielectric function of high-quality $A\textrm{Fe}_2\textrm{As}_2$, ($A$=Ca, Sr, Ba) single crystals with $T_{\mathrm{N}}\approx150\ \textrm{K}$, $200\ \textrm{K}$, and $138\ \textrm{K}$, respectively, determined by…
The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe$_{2}$As$_{2}$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the…
Recent investigations of the superconducting iron-arsenide families have highlighted the role of pressure, be it chemical or mechanical, in fostering superconductivity. Here we report that CaFe2As2 undergoes a pressure-induced transition to…
For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a direct optimal band gap, and made of non-toxic, earth abundant…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
We report anisotropic dc magnetic susceptibility $\chi(T)$, electrical resistivity $\rho(T)$, and heat capacity $C(T)$ measurements on the single crystals of CaFe$_{2-x}$Co$_x$As$_2$ for $x$ = 0 and 0.06. Large sized single crystals were…
A new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while significantly improving the description of…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic…
Bulk superconductivity was discovered in BaRh2P2 (Tc = 1.0 K) and BaIr2P2 (Tc = 2.1 K), which are isostructural to (Ba,K)Fe2As2, indicative of the appearance of superconductivity over a wide variety of layered transition metal pnictides.…
The magnetic structure for the newly discovered iron-arsenide compound \CaFeAs has been studied by neutron powder diffraction. Long-range magnetic order is detected below 85K, with an incommensurate modulation described by the propagation…
We have calculated the background energy ($V_0$) for positrons in noble gases with an \emph{ab initio} potential and the Wigner-Seitz (WS) ansatz. {\col In contrast to the general pseudo-potential approach, we have used accurate \emph{ab…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…