Role of defects and disorder in the half-metallic full-Heusler compounds

Half-metallic ferromagnets and especially the full-Heusler alloys containing Co are at the center of scientific research due to their potential applications in spintronics. For realistic devices it is important to control accurately the creation of defects in these alloys. We review some of our late results on the role of defects and impurities in these compounds. More precisely we present results for the following cases (i) doping and disorder in Co$_2$Cr(Mn)Al(Si) alloys, (ii) half-metallic ferrimagnetism appeared due to the creation of Cr(Mn) antisites in these alloys, (iii) Co-doping in Mn$_2$VAl(Si) alloys leading to half-metallic antiferromagnetism, and finally (iv) the occurrence of vacancies in the full-Heusler alloys containing Co and Mn. These results are susceptible of encouraging further theoretical and experimental research in the properties of these compounds.Comment: Chapter intended for a book with contributions of the invited speakers of the International Conference on Nanoscale Magnetism 2007. Revised version contains new figure

A science-based sector in the making: the formation of the biotechnology sector in two regions

This paper analyses two case studies, Skåne-Blekinge in Sweden and the Southern-Eastern region in Ireland, to examine different current development paths for the biotechnology sector. The aim is to codify the process, identifying actions and priorities towards these paths. The national innovation systems theory provides the theoretical framework that guided a series of interviews in the two regions. The findings demonstrate that the sustainable development of a science-based sector does not depend on the original priorities or directions, but rather on the level of consistency of those policies and their continuous evolution towards a complete systemic value generation system

Quantum Criticality and Incipient Phase Separation in the Thermodynamic Properties of the Hubbard Model

Transport measurements on the cuprates suggest the presence of a quantum critical point hiding underneath the superconducting dome near optimal hole doping. We provide numerical evidence in support of this scenario via a dynamical cluster quantum Monte Carlo study of the extended two-dimensional Hubbard model. Single particle quantities, such as the spectral function, the quasiparticle weight and the entropy, display a crossover between two distinct ground states: a Fermi liquid at low filling and a non-Fermi liquid with a pseudogap at high filling. Both states are found to cross over to a marginal Fermi-liquid state at higher temperatures. For finite next-nearest-neighbor hopping t' we find a classical critical point at temperature T_c. This classical critical point is found to be associated with a phase separation transition between a compressible Mott gas and an incompressible Mott liquid corresponding to the Fermi liquid and the pseudogap state, respectively. Since the critical temperature T_c extrapolates to zero as t' vanishes, we conclude that a quantum critical point connects the Fermi-liquid to the pseudogap region, and that the marginal-Fermi-liquid behavior in its vicinity is the analogous of the supercritical region in the liquid-gas transition.Comment: 18 pages, 9 figure

Thermodynamics of the Quantum Critical Point at Finite Doping in the 2D Hubbard Model: A Dynamical Cluster Approximation Study

We study the thermodynamics of the two-dimensional Hubbard model within the dynamical cluster approximation. We use continuous time quantum Monte Carlo as a cluster solver to avoid the systematic error which complicates the calculation of the entropy and potential energy (double occupancy). We find that at a critical filling, there is a pronounced peak in the entropy divided by temperature, S/T, and in the normalized double occupancy as a function of doping. At this filling, we find that specific heat divided by temperature, C/T, increases strongly with decreasing temperature and kinetic and potential energies vary like T^2 ln(T). These are all characteristics of quantum critical behavior.Comment: 4 pages, 4 figures. Submitted to Phys. Rev. B Rapid Communications on June 27, 200

First-principles calculations of exchange interactions, spin waves, and temperature dependence of magnetization in inverse-Heusler-based spin gapless semiconductors

Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless semiconductor (SGS) compounds Mn$_2$CoAl, Ti$_2$MnAl, Cr$_2$ZnSi, Ti$_2$CoSi and Ti$_2$VAs. We find that their magnetic behavior is similar to the half-metallic ferromagnetic full-Heusler alloys, i.e., the intersublattice exchange interactions play an essential role in the formation of the magnetic ground state and in determining the Curie temperature, $T_\mathrm{c}$. All compounds, except Ti$_2$CoSi possess a ferrimagnetic ground state. Due to the finite energy gap in one spin channel, the exchange interactions decay sharply with the distance, and hence magnetism of these SGSs can be described considering only nearest and next-nearest neighbor exchange interactions. The calculated spin-wave dispersion curves are typical for ferrimagnets and ferromagnets. The spin-wave stiffness constants turn out to be larger than those of the elementary 3$d$-ferromagnets. Calculated exchange parameters are used as input to determine the temperature dependence of the magnetization and $T_\mathrm{c}$ of the SGSs. We find that the $T_\mathrm{c}$ of all compounds is much above the room temperature. The calculated magnetization curve for Mn$_2$CoAl as well as the Curie temperature are in very good agreement with available experimental data. The present study is expected to pave the way for a deeper understanding of the magnetic properties of the inverse-Heusler-based SGSs and enhance the interest in these materials for application in spintronic and magnetoelectronic devices.Comment: Accepted for publ;ication in Physical Review

Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.Comment: 2nd Version: lattice constants calculations added, text revise

Surface Properties of the Half- and Full-Heusler Alloys

Using a full-potential \textit{ab-initio} technique I study the electronic and magnetic properties of the (001) surfaces of the half-Heusler alloys, NiMnSb, CoMnSb and PtMnSb and of the full-Heusler alloys Co$_2$MnGe, Co$_2$MnSi and Co$_2$CrAl. The MnSb terminated surfaces of the half-Heusler compounds present properties similar to the bulk compounds and, although the half-metallicity is lost, an important spin-polarisation at the Fermi level. In contrast to this the Ni terminated surface shows an almost zero net spin-polarisation. While the bulk Co$_2$MnGe and Co$_2$MnSi are almost half-ferromagnetic, their surfaces lose the half-metallic character and the net spin-polarisation at the Fermi level is close to zero. Contrary to these compounds the CrAl terminated (001) surface of Co$_2$CrAl shows a spin polarisation of about 84%.Comment: 14 pages, 6 figure

Breakdown of Strong-Coupling Perturbation Theory in Doped Mott Insulators

We show that doped Mott insulators, such as the copper-oxide superconductors, are asymptotically slaved in that the quasiparticle weight, $Z$, near half-filling depends critically on the existence of the high energy scale set by the upper Hubbard band. In particular, near half filling, the following dichotomy arises: $Z\ne 0$ when the high energy scale is integrated out but Z=0 in the thermodynamic limit when it is retained. Slavery to the high energy scale arises from quantum interference between electronic excitations across the Mott gap. Broad spectral features seen in photoemission in the normal state of the cuprates are argued to arise from high energy slavery.Comment: Published versio