Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural data from the Inorganic Crystal Structure Database to generate results for highly accelerated electronic structure calculations of about 22,000 inorganic compounds. It is shown how data mining algorithms employed on the database can identify new functional materials with desired materials properties, resulting in a prediction of 136 novel materials with potential for use as detector materials for ionizing radiation. The methodology behind the automatized ab-initio approach is presented, results are tabulated and a version of the complete database is made available at the internet web site http://gurka.fysik.uu.se/ESP/ (Ref.1).Comment: Project homepage: http://gurka.fysik.uu.se/ESP

Ferromagnetic materials in the zinc-blende structure

New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds consisting of 3d transition metals and group V elements viz. P, Sb and As in the zinc-blende structure. We demonstrate that compounds of V, Cr and Mn show half metallic behavior for appropriate lattice constants. By comparing the total energies in the ferromagnetic and antiferromagnetic structures, we have ascertained that the ferromagnetic phase is stable over the antiferromagnetic one. Of the different compounds studied, the Cr based systems exhibit the strongest interatomic exchange interactions, and are hence predicted to have the highest critical temperatures. Also, we predict that VAs under certain growth conditions should be a semiconducting ferromagnet. Moreover, critical temperatures of selected half metallic compounds have been estimated from mean field theory and Monte Carlo simulations using parameters obtained from a {\it ab-initio} non-collinear, tight binding linearized muffin-tin orbital method. From a simple model, we calculate the reflectance from an ideal MnAs/InAs interface considering the band structures of MnAs and InAs. Finally we present results on the relative stabilities of MnAs and CrSb compounds in the NiAs and zinc-blende structures, and suggest a parameter space in substrate lattice spacings for when the zinc-blende structure is expected to be stable.Comment: 7 pages, 6 figure

Charged Higgs bosons in Minimal Supersymmetry: Updated constraints and experimental prospects

We discuss the phenomenology of charged Higgs bosons in the MSSM with minimal flavor violation. In addition to the constrained MSSM (CMSSM) with universal soft supersymmetry breaking mass parameters at the GUT scale, we explore non-universal Higgs mass models (NUHM) where this universality condition is relaxed. To identify the allowed parameter space regions, we apply constraints from direct searches, low energy observables, and cosmology. We find that values of the charged Higgs mass as low as $m_{H^+}\simeq~135$ GeV can be accommodated in the NUHM models, but that several flavor physics observables disfavor large $H^+$ contributions, associated with high $\tan\beta$, quite independently of MSSM scenario. We confront the constrained scenarios with the discovery potentials reported by ATLAS and CMS, and find that the current exclusion by indirect constraints is similar to the expected LHC discovery reach with 30 fb$^{-1}$ of data. Finally, we evaluate the sensitivity of the presented discovery potential to the choice of MSSM benchmark scenario. This sensitivity is found to be higher in the case of a light ($m_{H^+}<m_t$) charged Higgs.Comment: 33 pages, 17 figures, v2: Minor revision, agrees with published versio