相关论文: First-principles investigation of the Ni-Fe-Al sys…

The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…

Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on the combination of density functional theory with dynamical…

In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…

The ground state geometries of some small clusters have been obtained via ab initio molecular dynamical simulations by employing density based energy functionals. The approximate kinetic energy functionals that have been employed are the…

A new computational scheme is presented based on a combination of the conjugate gradient and the Newton-Raphson method to self-consistently minimize the energy within spin-density functional theory, thus to identify the ground state…

A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…

The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…

A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…

We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…

Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…

We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…

We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…

We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium…

The structural and electronic properties of the clathrate compounds Ba$_{8}$Al$_{x}$Si$_{46-x}$ and Sr$_{8}$Al$_{x}$Si$_{46-x}$ are studied from first principles, considering an Al content $x$ between 6 and 16. Due to the large number of…

We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with…

The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles…

The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…

We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…

Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…