Forces and atomic relaxations in the pSIC approach with ultrasoft pseudopotentials

We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with ultrasoft pseudopotentials and has been implemented in the plane-wave basis code {\sc quantum espresso}. We have performed tests of the internal consistency of the derived expressions for forces considering ZnO and CeO$_2$ crystals. Further, we have performed calculations of equilibrium geometry for LaTiO$_3$, YTiO$_3$, and LaMnO$_3$ perovskites and also for Re and Mn pairs in silicon. Comparison with standard DFT and DFT+U approaches shows that in the cases where spurious self-interaction matters, the pSIC approach predicts different geometry, very often closer to the experimental data.Comment: 11 pages, 2 figure

Influence of band structure effects on domain-wall resistance in diluted ferromagnetic semiconductors

Intrinsic domain-wall resistance (DWR) in (Ga,Mn)As is studied theoretically and compared to experimental results. The recently developed model of spin transport in diluted ferromagnetic semiconductors [Van Dorpe et al., Phys. Rev. B 72, 205322 (2005)] is employed. The model combines the disorder-free Landauer-B\"uttiker formalism with the tight-binding description of the host band structure. The obtained results show how much the spherical 4x4 kp model [Nguyen, Shchelushkin, and Brataas, cond-mat/0601436] overestimates DWR in the adiabatic limit, and reveal the dependence of DWR on the magnetization profile and crystallographic orientation of the wall.Comment: 4 pages, 4 figures, submitted to Phys. Rev. B - Rapid Com

Measurement of the Scintillation Efficiency of Na Recoils in NaI(Tl) down to 10 keV Nuclear Recoil Energy relevant to Dark Matter Searches

We present preliminary results of measurements of the quenching factor for Na recoils in NaI(Tl) at room temperature, made at a dedicated neutron facility at the University of Sheffield. Measurements have been performed with a 2.45 MeV mono-energetic neutron generator in the energy range from 10 keV to 100 keV nuclear recoil energy. A BC501A liquid scintillator detector was used to tag neutrons. Cuts on pulse-shape discrimination from the BC501A liquid scintillator detector and neutron time-of-flight were performed on pulses recorded by a digitizer with a 2 ns sampling time. Measured quenching factors range from 19% to 26%, in agreement with other experiments. From pulse-shape analysis, a mean time of pulses from electron and nuclear recoils are compared down to 2 keV electron equivalent energy.Comment: to appear in Proc. 6th Int. Workshop on the Identification of Dark Matter, 11-16 September 2006, Rhodes, Greece; 6 pages, 4 figures; corrected preliminary theoretical estimation curve plotted in figure

Origin of bulk uniaxial anisotropy in zinc-blende dilute magnetic semiconductors

It is demonstrated that the nearest neighbor Mn pair on the GaAs (001) surface has a lower energy for the [-110] direction comparing to the [110] case. According to the group theory and the Luttinger's method of invariants, this specific Mn distribution results in bulk uniaxial in-plane and out-of-plane anisotropies. The sign and magnitude of the corresponding anisotropy energies determined by a perturbation method and ab initio computations are consistent with experimental results.Comment: 5 pages, 1 figur

Beyond homozygosity mapping: family-control analysis based on Hamming distance for prioritizing variants in exome sequencing

A major challenge in current exome sequencing in autosomal recessive (AR) families is the lack of an effective method to prioritize single-nucleotide variants (SNVs). AR families are generally too small for linkage analysis, and length of homozygous regions is unreliable for identification of causative variants. Various common filtering steps usually result in a list of candidate variants that cannot be narrowed down further or ranked. To prioritize shortlisted SNVs we consider each homozygous candidate variant together with a set of SNVs flanking it. We compare the resulting array of genotypes between an affected family member and a number of control individuals and argue that, in a family, differences between family member and controls should be larger for a pathogenic variant and SNVs flanking it than for a random variant. We assess differences between arrays in two individuals by the Hamming distance and develop a suitable test statistic, which is expected to be large for a causative variant and flanking SNVs. We prioritize candidate variants based on this statistic and applied our approach to six patients with known pathogenic variants and found these to be in the top 2 to 10 percentiles of ranks

On non-completely positive quantum dynamical maps on spin chains

The new arguments based on Majorana fermions indicating that non-completely positive maps can describe open quantum evolution are presented.Comment: published; small change

Spin-torque efficiency enhanced by Rashba spin splitting in three dimensions

We examine a spin torque induced by the Rashba spin-orbit coupling in three dimensions within the Boltzmann transport theory. We analytically calculate the spin torque and show how its behavior is related with the spin topology in the Fermi surfaces by studying the Fermi-energy dependence of the spin torque. Moreover we discuss the spin-torque efficiency which is the spin torque divided by the applied electric current in association with the current-induced magnetization reversal. It is found that high spin-torque efficiency is achieved when the Fermi energy lies on only the lower band and there exists an optimal value for the Rashba parameter, where the spin-torque efficiency becomes maximum.Comment: 7 pages, 5 figure