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Register a new userEffects of short-range order on the electronic structure of disordered metallic systems
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Derwyn Rowlands Dr.
Publication date
2004
fields
Physics
and research's language is
English
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For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential. However, as a single-site theory the KKR-CPA is unable to account for important environmental effects such as short-range order (SRO) in alloys and spin fluctuations in magnets, amongst others. Using the recently devised KKR-NLCPA (where NL stands for nonlocal), we show how to remedy this by presenting explicit calculations for the effects of SRO on the electronic structure of the bcc Cu_{50}Zn_{50} solid solution.
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We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is affected by chemical disorder, which in turn is reflected in the fine structure of the DOS and, hence, in the outcome of spectroscopic measurements. We aim at quantifying the degree of potential SRO with a proper parameter. The theoretical modeling is done with the Korringa-Kohn-Rostoker Greens function method. Therein, the extended multi-sublattice non-local coherent potential approximation is used to include SRO. As a model system, we use the binary solid solution Ag$_c$Pd$_{1-c}$ at three representative concentrations $c=0.25$, $0.5$ and $0.75$. The degree of SRO is varied from local ordering to local segregation through an intermediate completely uncorrelated state. We observe some pronounced features, which change over the whole energy range of the valence bands as a function of SRO in the alloy. These spectral variations should be traceable in modern photoemission experiments.
Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and results of textit{ab initio} molecular dynamics simulations for liquid gallium, we examine the structure of this liquid metal at atomistic level. Time-resolved cluster analysis allows one to reveal that the short-range structural order in liquid gallium is determined by a range of the correlation lengths. This analysis performed over set of independent samples corresponding to equilibrium liquid phase discloses that there are no stable crystalline domains as well as molecule-like Ga$_2$ dimers typical for crystal phases of gallium. Structure of liquid gallium can be reproduced by the simplified model of the close-packed system of soft quasi-spheres. The results can be applied to analyze the fine structure of other polyvalent liquid metals.
The temperature dependence of the optical and magnetic properties of CuO were examined by means of hybrid density functional theory calculations. Our work shows that the spin exchange interactions in CuO are neither fully one-dimensional nor fully three-dimensional. The large temperature dependence of the optical band gap and the 63Cu nuclear quadrupole resonance frequency of CuO originate from the combined effect of a strong coupling between the spin order and the electronic structure and the progressive appearance of short-range order with temperature.
Photoemission spectra of underdoped and lightly-doped Bi$_{2-z}$Pb$_z$Sr$_2$Ca$_{1-x}${it R}$_{x}$Cu$_2$O$_{8+y}$ ($R=$ Pr, Er) (BSCCO) have been measured and compared with those of La$_{2-x}$Sr$_x$CuO$_4$ (LSCO). The lower-Hubbard band of the insulating BSCCO, like Ca$_2$CuO$_2$Cl$_2$, shows a stronger dispersion than La$_2$CuO$_4$ from ${bf k}sim$($pi/2,pi/2$) to $sim$($pi,0$). The flat band at ${bf k}sim$($pi,0$) is found generally deeper in BSCCO. These observations together with the Fermi-surface shapes and the chemical potential shifts indicate that the next-nearest-neighbor hopping $|t^{prime}|$ of the single-band model is larger in BSCCO than in LSCO and that $|t^{prime}|$ rather than the super-exchange $J$ influences the pseudogap energy scale.
Ultracold atom magnetic field microscopy enables the probing of current flow patterns in planar structures with unprecedented sensitivity. In polycrystalline metal (gold) films we observe long-range correlations forming organized patterns oriented at +/- 45 deg relative to the mean current flow, even at room temperature and at length scales orders of magnitude larger than the diffusion length or the grain size. The preference to form patterns at these angles is a direct consequence of universal scattering properties at defects. The observed amplitude of the current direction fluctuations scales inversely to that expected from the relative thickness variations, the grain size and the defect concentration, all determined independently by standard methods. This indicates that ultracold atom magnetometry enables new insight into the interplay between disorder and transport.
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