Related papers: First principles study of structural, magnetic and…
We use first-principles calculations to study the effect of magnetic disorder and electron correlations on the structural and thermodynamic properties of CrN. We illustrate the usability of a special quasirandom structure supercell…
We study the physical properties of MnAs under strain by using accurate first-principles pseudopotential calculations. Our results provide new insight on the physics of strained multilayer that are grown epitaxially on different lattice…
This article reviews the static and dynamic properties of spontaneous superstructures formed by electrons. Representations of such electronic crystals are charge density waves and spin density waves in inorganic as well as organic low…
The electronic structure and magnetic properties of CrSb$_2$ have been investigated by ab-initio calculations with an emphasis on the role of the magnetic structure for the ground state. The influence of correlation effects has been…
The recent discovery of pressure induced superconductivity in the binary helimagnet CrAs has attracted much attention. How superconductivity emerges from the magnetic state and what is the mechanism of the superconducting pairing are two…
The electronic structures of CeRhSn and CeRuSn are self-consistently calculated within density functional theory using the local spin density approximation for exchange and correlation. In agreement with experimental findings, the analyses…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
Electronic devices exhibit changes in electrical resistance over time at varying rates, depending on the configuration of certain components. Since measuring overall electrical resistance requires partial disassembly, only a limited number…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. In a GaAs quantum wire, a critical density has been found, below which the electron density has a strong spatial inhomogeneity.…
Most unconventional superconductors, including cuprates and iron-based superconductors, are derived from chemical doping or application of pressure on their collinearly magnetic-ordered parent compounds[1-5]. The recently discovered…
First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
Crystalline Co$_{x}$Cu$_{1-x}$ alloys show interesting magnetic behavior over the entire concentration regime. We here present a fully self- consistent first principles electronic structure studies of the electronic structure and magnetic…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
We systematically study the pristine and doped chromium arsenide (CrAs) in six different crystal structures to investigate the structural, magnetic, and optical properties for real applications by first-principles calculations. First, we…
The first-principles FLAPW-GGA calculations of the elastic properties of recently discovered superconducting LiFeAs are reported. The independent elastic constants (Cij), bulk modulus, compressibility, and shear modulus are evaluated and…
First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement…
The electronic structure of the Fe-based superconductors is discussed, mainly from the point of view of first principles calculations in relation to experimental data. Comparisons and contrasts with cuprates are made. The problem of…