Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure of solids with the screened-exchange local density approximation. Details of the formalism, which is based on the method of Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the unscreened Hartree-Fock exchange are given. The results for the transition-energy and structural properties of several test cases are presented. Results of calculations of the Cu electric-field gradient in Cu2O are also presented, and it is shown that the hybrid functionals are much more accurate than the standard local-density or generalized gradient approximations

Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7

A class of materials known as ``ferroelectric metals'' was discussed theoretically by Anderson and Blount in 1965 [Phys. Rev. Lett. 14, 217 (1965)], but to date no examples of this class have been reported. Here we present measurements of the elastic moduli of Cd2Re2O7 through the 200 K cubic-to-tetragonal phase transition. A Landau analysis of the moduli reveals that the transition is consistent with Cd2Re2O7 being classified as a ``ferroelectric metal'' in the weaker sense described by Anderson and Blount (loss of a center of symmetry). First-principles calculations of the lattice instabilities indicate that the dominant lattice instability corresponds to a two-fold degenerate mode with Eu symmetry, and that motions of the O ions forming the O octahedra dominate the energetics of the transition.Comment: 4 pages, 2 figure

On the origin of the C induced p4gp4g reconstruction of Ni(001)

First principles calculations of the geometric and electronic structures have been performed for two coverages (0.25 ML and 0.5 ML) of C on Ni(001) to understand the mechanism of the Ni(001) reconstruction induced by carbon adsorption. The calculated structural behavior of the system is in a good agreement with experimental observations. The calculated path and energetics of the $c(2\times 2)$ -- $p4g$ reconstruction in C$_{0.5}$/Ni(001) is provided. A dramatic reduction of the local electronic charge on adsorbed carbon is found to occur upon the reconstruction that decreases the electron-electron repulsion on C site. This effect together with the formation of covalent bonds between C and the second layer Ni atoms, leads to reconstruction of Ni(001).Comment: 11 pages, 7 fugure

Many-body Electronic Structure of Metallic alpha-Uranium

We present results for the electronic structure of alpha uranium using a recently developed quasiparticle self-consistent GW method (QSGW). This is the first time that the f-orbital electron-electron interactions in an actinide has been treated by a first-principles method beyond the level of the generalized gradient approximation (GGA) to the local density approximation (LDA). We show that the QSGW approximation predicts an f-level shift upwards of about 0.5 eV with respect to the other metallic s-d states and that there is a significant f-band narrowing when compared to LDA band-structure results. Nonetheless, because of the overall low f-electron occupation number in uranium, ground-state properties and the occupied band structure around the Fermi energy is not significantly affected. The correlations predominate in the unoccupied part of the f states. This provides the first formal justification for the success of LDA and GGA calculations in describing the ground-state properties of this material.Comment: 4 pages, 3 fihgure

Theoretical investigation of magnetic order in ReOFeAs, Re = Ce, Pr

Density functional theory (DFT) calculations are carried out on ReOFeAs, Re = Ce, Pr, the parent compounds of the high-T$_c$ superconductors ReO$_{1-x}$F$_{x}$FeAs, in order to determine the magnetic order of the ground state. It is found that the magnetic moments on the Fe sites adopt a collinear antiferromagnetic order, similar to the case of LaOFeAs. Within the generalized gradient approximation along with Coulomb onsite repulsion (GGA+U), we show that the Re magnetic moments also adopt an antiferromagnetic order for which, within the ReO layer, same spin Re sites lie along a zigzag line perpendicular to the Fe spin stripes. While within GGA the Re 4f band crosses the Fermi level, upon inclusion of onsite Coulomb interaction the 4f band splits and moves away from the Fermi level, making ReOFeAs a Mott insulator.Comment: 5 pages, 4 figure

Two dimensional Dirac fermions and quantum magnetoresistance in CaMnBi2_2

We report two dimensional Dirac fermions and quantum magnetoresistance in single crystals of CaMnBi$_2$. The non-zero Berry's phase, small cyclotron resonant mass and first-principle band structure suggest the existence of the Dirac fermions in the Bi square nets. The in-plane transverse magnetoresistance exhibits a crossover at a critical field $B^*$ from semiclassical weak-field $B^2$ dependence to the high-field unsaturated linear magnetoresistance ($\sim 120$ in 9 T at 2 K) due to the quantum limit of the Dirac fermions. The temperature dependence of $B^*$ satisfies quadratic behavior, which is attributed to the splitting of linear energy dispersion in high field. Our results demonstrate the existence of two dimensional Dirac fermions in CaMnBi$_2$ with Bi square nets.Comment: 5 pages, 4 figure

Non-substitutional single-atom defects in the Ge_(1-x)Sn_x alloy

Ge_(1-x)Sn_x alloys have proved difficult to form at large x, contrary to what happens with other group IV semiconductor combinations. However, at low x they are typical examples of well-behaved substitutional compounds, which is desirable for harnessing the electronic properties of narrow band semiconductors. In this paper, we propose the appearance of another kind of single-site defect ($\beta-Sn$), consisting of a single Sn atom in the center of a Ge divacancy, that may account for these facts. Accordingly, we examine the electronic and structural properties of these alloys by performing extensive numerical ab-initio calculations around local defects. The results show that the environment of the $\beta$ defect relaxes towards a cubic octahedral configuration, facilitating the nucleation of metallic white tin and its segregation, as found in amorphous samples. Using the information stemming from these local defect calculations, we built a simple statistical model to investigate at which concentration these $\beta$ defects can be formed in thermal equilibrium. These results agree remarkably well with experimental findings, concerning the critical concentration above which the homogeneous alloys cannot be formed at room temperature. Our model also predicts the observed fact that at lower temperature the critical concentration increases. We also performed single site effective-field calculations of the electronic structure, which further support our hypothesis.Comment: 12 pages, 1 table, 16 figure

Magnetic groundstate and Fermi surface of bcc Eu

Using spin-spiral technique within the full potential linearized augmented-plane-waves (LAPW) electronic structure method we investigate the magnon spectrum and N\'eel temperature of bcc Eu. Ground state corresponding to an incommensurate spin-spiral is obtained in agreement with experiment and previous calculations. We demonstrate that the magnetic coupling is primarily through the intra-atomic $f-s$ and $f-d$ exchange and Ruderman-Kittel-Kasuya-Yosida mechanism. We show that the existence of this spin-spiral is closely connected to a nesting feature of the Fermi surface which was not noticed before.Comment: 6 pages 8 figure

Zero-temperature generalized phase diagram of the 4d transition metals under pressure

We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The implementation used is full-potential linearized augmented plane waves (FP-LAPW), and we employ the exchange-correlation functional recently developed by Wu and Cohen. For each element, we obtain the ground-state energy for several crystal structures over a range of volumes, the energy being converged with respect to all technical parameters to within $\sim 1$ meV/atom. The calculated transition pressures for all the elements and all transitions we have found are compared with experiment wherever possible, and we discuss the origin of the significant discrepancies. Agreement with experiment for the zero-temperature equation of state is generally excellent. The generalized phase diagram of the 4$d$ series shows that the major boundaries slope towards lower $Z$ with increasing $P$ for the early elements, as expected from the pressure induced transfer of electrons from $sp$ states to $d$ states, but are almost independent of $P$ for the later elements. Our results for Mo indicate a transition from bcc to fcc, rather than the bcc-hcp transition expected from $sp$-$d$ transfer.Comment: 28 pages and 10 figures. Submitted to Phys. Rev.

Wind tunnel performance of four energy efficient propellers designed for Mach 0.8 cruise

Several advanced aerodynamic and acoustic concepts were investigated in recent wind tunnel tests performed in the NASA-Lewis Research Center 8x6 foot wind tunnel. These concepts included aerodynamically integrated propeller/nacelles, area-ruling, blade sweep, reduced blade thickness, and power (disk) loadings several times higher than conventional designs. Four eight-bladed propeller models were tested to determine aerodynamic performance. Relative noise measurements were made on three of the models at cruise conditions. Three of the models were designed with swept blades and one with straight blades. At the design Mach number of 0.8, power coefficient of 1.7, and advance ratio of 3.06, the straight bladed model had the lowest net efficiency of 75.8 percent. Increasing the sweep to 30 deg improved the performance to near 77 percent. Installation of an area-ruled spinner on a 30 deg sweep model further improved the efficiency to about 78 percent. The model with the highest blade sweep (45 deg) and an area-ruled spinner had the highest net efficiency of 78.7 percent, and at lower power loadings the efficiency exceeded 80 percent. At lower Mach numbers the 30 deg swept model had the highest efficiency. Values near 81 percent were obtained for the design loading at speeds to Mach 0.7. Relative noise measurements indicated that the acoustically designed 45 deg sweep model reduced the near field cruise noise by between 5 and 6 dB