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Register a new userQuantification of local geometry and local symmetry in models of disordered materials
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We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first metric is that of geometric invariance: i.e., the extent to which the neighbour arrangements are as similar as possible for different atoms, allowing for variations in frame of reference. The second metric concerns the degree of local symmetry. We propose that for a set of configurations with equivalent pair correlations, ranking highly those configurations with low geometric invariance but with high local symmetry selects for structural simplicity in a way that does not rely on formal group theoretical language (and hence long-range periodic order). We show that these metrics rank a range of SiO2 and a-Si configurations in an intuitive manner, and are also significantly more sensitive to unphysical features of those configurations in a way that metrics based on pair correlations are not. We also report that implementation of the metrics within a reverse Monte Carlo algorithm gives rise to an energy landscape that is too coarse (at least in this initial implementation) for amorphous structure solution.
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Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange interactions and the local distances between the magnetic atoms around the defects. This is demonstrated for manganese dimer excitations observed for the magnetically diluted three-, two- and one-dimensional compounds KMnxZn1-xF3, K2MnxZn1-xF4 and CsMnxMg1-xBr3, respectively, with x=0.10. The resulting local exchange interactions deviate up to 10% from the average, and the local Mn-Mn distances are found to vary stepwise with increasing internal chemical pressure due to the Mn/Zn or Mn/Mg substitution. Our analysis qualitatively supports the theoretically predicted decay of atomic displacements according to 1/r**2, 1/r and constant (for three-, two- and one-dimensional compounds, respectively) where r denotes the distance of the displaced atoms from the defect.
We present experimental evidence for the different mechanisms driving the fluctuations of the local density of states (LDOS) in disordered photonic systems. We establish a clear link between the microscopic structure of the material and the frequency correlation function of LDOS accessed by a near-field hyperspectral imaging technique. We show, in particular, that short- and long-range frequency correlations of LDOS are controlled by different physical processes (multiple or single scattering processes, respectively) that can be---to some extent---manipulated independently. We also demonstrate that the single scattering contribution to LDOS fluctuations is sensitive to subwavelength features of the material and, in particular, to the correlation length of its dielectric function. Our work paves a way towards a complete control of statistical properties of disordered photonic systems, allowing for designing materials with predefined correlations of LDOS.
We present an application of the Lorentz model in which fits to vibrational spectra or a Kramers Kronig analysis are employed along with several useful formalisms to quantify microscopic charge in unoriented (powdered) materials. The conditions under which these techniques can be employed are discussed, and we analyze the vibrational response of a layered transition metal dichalcogenide and its nanoscale analog to illustrate the utility of this approach.
A method for incorporating electromagnetic fields into empirical tight-binding theory is derived from the principle of local gauge symmetry. Gauge invariance is shown to be incompatible with empirical tight-binding theory unless a representation exists in which the coordinate operator is diagonal. The present approach takes this basis as fundamental and uses group theory to construct symmetrized linear combinations of discrete coordinate eigenkets. This produces orthogonal atomic-like orbitals that may be used as a tight-binding basis. The coordinate matrix in the latter basis includes intra-atomic matrix elements between different orbitals on the same atom. Lattice gauge theory is then used to define discrete electromagnetic fields and their interaction with electrons. Local gauge symmetry is shown to impose strong restrictions limiting the range of the Hamiltonian in the coordinate basis. The theory is applied to the semiconductors Ge and Si, for which it is shown that a basis of 15 orbitals per atom provides a satisfactory description of the valence bands and the lowest conduction bands. Calculations of the dielectric function demonstrate that this model yields an accurate joint density of states, but underestimates the oscillator strength by about 20% in comparison to a nonlocal empirical pseudopotential calculation.
Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. This is studied here as an energy minimization problem using both static and molecular dynamic (MD) density functional theory (DFT). We find that considering the non-thermal internal energy already reveals the formation of a distribution of static local displacements that (i) mimic the symmetries of the low temperature phases, while (ii) being the precursors of what high temperature DFT MD finds as thermal motifs.
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