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تسجيل مستخدم جديدModel Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2
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Using the recently developed Nth-order muffin-tin-orbital (NMTO) based downfolding technique we revisit the electronic properties of half-metallic ferromagnets, the semi-Heusler NiMnSb and rutile CrO2. The NMTO Wannier orbitals for the Mn-d and Cr-t2g manifolds are constructed and the mechanism of chemical bonding is discussed. The effective hopping Hamiltonian parameters are calculated using a NMTO downfolded basis set. We propose model Hamiltonian parameters with possibly minimal basis sets for both half-metallic ferromagnetic alloys.
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Anomalous magnetic and electronic properties of the half-metallic ferromagnets (HMF) have been discussed. The general conception of the HMF electronic structure which take into account the most important correlation effects from electron-magnon inter
actions, in particular, the spin-polaron effects, is presented. Special attention is paid to the so called non-quasiparticle (NQP) or incoherent states which are present in the gap near the Fermi level and can give considerable contributions to thermodynamic and transport properties. Prospects of experimental observation of the NQP states in core-level spectroscopy is discussed. Special features of transport properties of the HMF which are connected with the absence of one-magnon spin-flip scattering processes are investigated. The temperature and magnetic field dependences of resistivity in various regimes are calculated. It is shown that the NQP states can give a dominate contribution to the temperature dependence of the impurity-induced resistivity and in the tunnel junction conductivity. First principle calculations of the NQP-states for the prototype half-metallic material NiMnSb within the local-density approximation plus dynamical mean field theory (LDA+DMFT) are presented.
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Using theoretical arguments, we show that, in order to exploit half-metallic ferromagnets in tunneling magnetoresistance (TMR) junctions, it is crucial to eliminate interface states at the Fermi level within the half-metallic gap; contrary to this, n
o such problem arises in giant magnetoresistance elements. Moreover, based on an a priori understanding of the electronic structure, we propose an antiferromagnetically coupled TMR element, in which interface states are eliminated, as a paradigm of materials design from first principles. Our conclusions are supported by ab-initio calculations.
We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of non-quasipartic
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We present a comprehensive theory of the temperature- and disorder-dependence of half-metallic ferrimagnetism in the double perovskite Sr$_2$FeMoO$_6$ (SFMO) with $T_c$ above room temperature. We show that the magnetization $M(T)$ and conduction elec
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