Substrate-induced antiferromagnetism of an Fe monolayer on the Ir(001) surface

We present detailed ab initio study of structural and magnetic stability of a Fe-monolayer on the fcc(001) surface of iridium. The Fe-monolayer has a strong tendency to order antiferromagnetically for the true relaxed geometry. On the contrary an unrelaxed Fe/Ir(001) sample has a ferromagnetic ground state. The antiferromagnetism is thus stabilized by the decreased Fe-Ir layer spacing in striking contrast to the recently experimentally observed antiferromagnetism of the Fe/W(001) system which exists also for an ideal bulk-truncated, unrelaxed geometry. The calculated layer relaxations for Fe/Ir(001) agree reasonably well with recent experimental LEED data. The present study centers around the evaluation of pair exchange interactions between Fe-atoms in the Fe-overlayer as a function of the Fe/Ir interlayer distance which allows for a detailed understanding of the antiferromagnetism of a Fe/Ir(001) overlayer. Furthermore, our calculations indicate that the nature of the true ground state could be more complex and display a spin spiral-like rather than a c(2x2)-antiferromagnetic order. Finally, the magnetic stability of the Fe monolayer on the Ir(001) surface is compared to the closely related Fe/Rh(001) system.Comment: 8 pages, 4 figure

Magnetism of mixed quaternary Heusler alloys: (Ni,T)2_{2}MnSn (T=Cu,Pd) as a case study

The electronic properties, exchange interactions, finite-temperature magnetism, and transport properties of random quaternary Heusler Ni$_{2}$MnSn alloys doped with Cu- and Pd-atoms are studied theoretically by means of {\it ab initio} calculations over the entire range of dopant concentrations. While the magnetic moments are only weakly dependent on the alloy composition, the Curie temperatures exhibit strongly non-linear behavior with respect to Cu-doping in contrast with an almost linear concentration dependence in the case of Pd-doping. The present parameter-free theory agrees qualitatively and also reasonably well quantitatively with the available experimental results. An analysis of exchange interactions is provided for a deeper understanding of the problem. The dopant atoms perturb electronic structure close to the Fermi energy only weakly and the residual resistivity thus obeys a simple Nordheim rule. The dominating contribution to the temperature-dependent resistivity is due to thermodynamical fluctuations originating from the spin-disorder, which, according to our calculations, can be described successfully via the disordered local moments model. Results based on this model agree fairly well with the measured values of spin-disorder induced resistivity.Comment: 13 pages, 13 figure

Magnetic Phase Control in Monolayer Films by Substrate Tuning

We propose to tailor exchange interactions in magnetic monolayer films by tuning the adjacent non-magnetic substrate. As an example, we demonstrate a ferromagnetic-antiferromagnetic phase transition for one monolayer Fe on a Ta(x)W(1-x)(001) surface as a function of the Ta concentration. At the critical Ta concentration, the nearest-neighbor exchange interaction is small and the magnetic phase space is dramatically broadened. Complex magnetic order such as spin-spirals, multiple-Q, or even disordered local moment states can occur, offering the possibility to store information in terms of ferromagnetic dots in an otherwise zero-magnetization state matrix.Comment: after minor changes, 5 pages, 5 figures, revtex

Magnetism of 3d transition metal atoms on W(001): submonolayer films

We have investigated random submonolayer films of 3d transition metals on W(001). The tight-binding linear muffin-tin orbital method combined with the coherent potential approximation was employed to calculate the electronic structure of the films. We have estimated local magnetic moments and the stability of different magnetic structures, namely the ferromagnetic order, the disordered local moments and the non-magnetic state, by comparing the total energies of the corresponding systems. It has been found that the magnetic moments of V and Cr decrease and eventually disappear with decreasing coverage. On the other hand, Fe retains approximately the same magnetic moment throughout the whole concentration range from a single impurity to the monolayer coverage. Mn is an intermediate case between Cr and Fe since it is non-magnetic at very low coverages and ferromagnetic otherwise.Comment: 5 pages, 3 figures in 6 files; presented at ICN&T 2006, Basel, Switzerlan

Relation of Curie temperature and conductivity: (Ga,Mn)As alloy as a case study

Experimental investigations of diluted magnetic semiconductors indicate a strong relation between Curie temperature and conductivity. Both quantities depend non trivially on the concentration of magnetic impurities, the carrier density, and the presence of compensating defects. We calculate both Curie temperature and conductivity of (Ga,Mn)As alloys in a selfconsistent manner based on the same first principles Hamiltonian in which the presence of compensating defects is taken into account. The effect of As-antisites and Mn-interstitials is determined separately and a good agreement between theory and experiment exists only in the case where the dominating mechanism of is due to the Mn-interstitials.Comment: The manuscript is accepted for publication in AP

Shot noise in magnetic tunnel junctions from first principles

We compute the shot noise in ballistic and disordered Fe/MgO/Fe tunnel junctions by a wave function-matching method. For tunnel barriers with no more than 5 atomic layers we find a suppression of the Fano factor as a function of the magnetic configuration. For thicker MgO barriers the shot noise is suppressed up to a threshold bias indicating the onset of resonant tunneling. We find excellent agreement with recent experiments when interface disorder is taken into accountComment: 5 pages,5 figure

Correlated Doping in Semiconductors: The Role of Donors in III-V Diluted Magnetic Semiconductors

We investigate the compositional dependence of the total energy of the mixed crystals (Ga,Mn)As co-doped with As, Sn, and Zn. Using the ab initio LMTO-CPA method we find a correlation between the incorporation of acceptors (Mn, Zn) and donors (Sn, antisite As). In particular, the formation energy of As_Ga is reduced by approx. 0.1 eV in the presence of Mn, and vice versa. This leads to the self-compensating behavior of (Ga,Mn)As.Comment: 8 pages, 2 figures, presented at the XXXI Int. School of Semiconducting Compounds, Jaszowiec 2002, Polan