Short-range order and its effect on the electronic structure of binary alloys: CuZn — a case study

Mookerjee, Abhijit; Tarafder, Kartick; Chakrabarti, Atisdipankar; Saha, Kamal Krishna

doi:10.1007/s12043-008-0041-0

Cited by 3 publications

(4 citation statements)

References 49 publications

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“…Thus, it is correlated to the density of LCOD zone and a G . Although constructing a model system sufficiently large for direct ab initio calculation/simulation is difficult due to the computing resources it would require, it is possible to interpret the band splitting by using a binary CuZn alloy model as an analog.…”

Section: Resultsmentioning

confidence: 99%

Lattice‐Cell Orientation Disorder in Complex Spinel Oxides

Chen

Cheng

et al. 2016

Advanced Energy Materials

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Transition metal (TM) substitution has been widely applied to change complex oxides crystal structures to create high energy density electrodes materials in high performance rechargeable lithium-ion batteries. The complex local structure in the oxides imparted by the TM arrangement often impacts their electrochemical behaviors by influencing the diffusion and intercalation of lithium. Here, a major discrepancy is demonstrated between the global and local structures of the promising high energy density and high voltage LiNi 0.5 Mn 1.5 O 4 spinel cathode material that contradicts the existing structural models. A new single-phase lattice-cell orientation disorder model is proposed as the mechanism for the local ordering that explains how the inhomogeneous local distortions and the coherent connection give rise to the global structure in the complex oxide. Further, the single-phase model is consistent with the electrochemical behavior observation of the materials.

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Section: Resultsmentioning

confidence: 99%

Lattice‐Cell Orientation Disorder in Complex Spinel Oxides

Chen

Cheng

et al. 2016

Advanced Energy Materials

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“…The redefined probabilities P (N Ag (γ i )) form a similar system of equations as (2) and (3) P (4) + 3 /4 P (3) + 1 /2 P (2) + 1 /4 P (1) = c , (A.1)…”

Section: Appendix a Relation Between Probabilitiesmentioning

confidence: 99%

“…In this case, the corresponding probabilities of the N tot = 2 4 = 16 configurations can not be parametrized by two free values. However, the restrictions in (2) . With these 5 probabilities, the system of equations ( 2) and (3) can be solved again, where two probabilities are determined by the others (see appendix A).…”

Section: A Reasonable Choice Of Sublatticesmentioning

confidence: 99%

“…Short-range order (SRO), i.e., a partial degree of order within length scales comparable to interatomic distances, affects materials properties in many macroscopic ways. Its effects can be found in the optical conductivity and reflectivity [2,3], magnetism [4], plasticity [5], and electronic structure [3,[6][7][8][9]. A systematic study of SRO in Ag c Pd 1−c alloys is particularly informative, because their experimental phase diagram shows continuous solid solubility within the whole concentration range c ∈ [0, 1], in a randomly substitutional face centered cubic (fcc) structure [10].…”

Section: Introductionmentioning

confidence: 99%

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Quantitative description of short-range order and its influence on the electronic structure in Ag-Pd alloys

Hoffmann

Marmodoro

Ernst

et al. 2016

J. Phys.: Condens. Matter

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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 Green's 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 Pd1-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.

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