Marko P J Punkkinen

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First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2x1) reconstructions, which disobey the common electron counting principle. Combining these theoretical results with our scanning-tunneling-microscopy and photoemission measurements, we identify novel (2x1) surface(More)
Because of the increased electron density within the surface layer, metal surfaces are generally expected to have tensile surface stress. Here, using first-principles density functional calculations, we demonstrate that in magnetic 3d metals surface magnetism can alter this commonly accepted picture. We find that the thermodynamically stable surfaces of(More)
Using ab initio alloy theory, we determine the elastic parameters of ferromagnetic and paramagnetic Fe(1-c)Cr(c) (0 ≤ c ≤ 1) alloys in the body centered cubic crystallographic phase. Comparison with the experimental data demonstrates that the employed theoretical approach accurately describes the observed composition dependence of the polycrystalline(More)
The polycrystalline elastic parameters of ferromagnetic Fe(1-x)M(x) (M = Al, Si, V, Cr, Mn, Co, Ni, Rh; 0 ≤ x ≤ 0.1) random alloys in the body centered cubic (bcc) crystallographic phase have been calculated using first-principles alloy theory in combination with statistical averaging methods. With a few exceptions, the agreement between the calculated and(More)
Deuteron NMR spectra and relaxation were studied at the resonance frequency of 46MHz in polycrystalline fully and partly deuterated (NH(4))(2)ZnCl(4) between 300 and 5K. Spectral components confirm existence of ammonium positions with different potential symmetry, resulting in two- and threefold reorientation of ammonium ions. The temperature dependence of(More)
The spin-lattice relaxation of protons in NH4ClO4 at low temperatures has been studied theoretically and experimentally. The NH4 librational tunneling determines the spin-librational wavefunctions, which are derived first. The dominant transition rates related to the magnetic dipolar interaction between the NH4 protons are then obtained. They reproduce well(More)
Deuteron spin-lattice relaxation and spectra were studied in partially and fully deuterated (NH(4))(2)PdCl(6) in the temperature range 5-300K. The relaxation rate maximum was observed at 45K in (ND(4))(2)PdCl(6). Its value is reduced due to limited jumps by about 33% relative to the theoretical value expected for threefold reorientations. Limited jumps(More)
Optimal conditions were calculated for the excitation and detection of the five quantum coherence of quadrupolar nuclei with I = 5/2 in powder samples, observed by the two-pulse sequence (theta1)x - tau1 - (theta2)alpha - tau2, where alpha is the phase cycling angle. We varied the pulse lengths and the relative values of the nutation frequency omega1 =(More)
We have calculated optimal conditions for observing the double quantum coherence of quadrupolar nuclei I = 1 in single crystals and powders after the two and three pulse sequences (theta1)x-tau1-(theta2)alpha-tau2 [-(theta3)beta-tau3] Here alpha and beta are the phase-cycling angles, which were incremented properly to select the desired coherence transfer(More)
Deuteron spin-lattice relaxation and spectra were measured for NaDY (0.8) zeolite containing some heavy water. Two subsystems of deuterons with different mobility were disclosed at low temperatures with their respective relaxation rates differing by two orders of magnitude. Spectra exhibit different shapes related directly to a specific motional model.(More)