Multishell method: Exact treatment of a cluster in an effective medium

Gonis, A.; Garland, J. W.

doi:10.1103/physrevb.16.2424

Cited by 96 publications

(25 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The CPA is an effective method in describing the band structures of III-V alloys when disorder determines the band gap bowing5152, and in particular for calculation of detailed band properties such as effective masses and absorption line broadening53. However, the single-site CPA does not account for local environment effects which can be important to describe semiconductors and require cluster expansion methods54. The supercells used in this study are only idealized descriptions of the random system, since the structures are periodically repeated in space and therefore have a translational symmetry in contrast to the real random alloy.…”

Section: Methodsmentioning

confidence: 99%

Band gap bowing in NixMg1−xO

Niedermeier

Råsander

Rhode

et al. 2016

Sci Rep

View full text Add to dashboard Cite

Epitaxial transparent oxide NixMg1−xO (0 ≤ x ≤ 1) thin films were grown on MgO(100) substrates by pulsed laser deposition. High-resolution synchrotron X-ray diffraction and high-resolution transmission electron microscopy analysis indicate that the thin films are compositionally and structurally homogeneous, forming a completely miscible solid solution. Nevertheless, the composition dependence of the NixMg1−xO optical band gap shows a strong non-parabolic bowing with a discontinuity at dilute NiO concentrations of x < 0.037. Density functional calculations of the NixMg1−xO band structure and the density of states demonstrate that deep Ni 3d levels are introduced into the MgO band gap, which significantly reduce the fundamental gap as confirmed by optical absorption spectra. These states broaden into a Ni 3d-derived conduction band for x > 0.074 and account for the anomalously large band gap narrowing in the NixMg1−xO solid solution system.

show abstract

Section: Methodsmentioning

confidence: 99%

Band gap bowing in NixMg1−xO

Niedermeier

Råsander

Rhode

et al. 2016

Sci Rep

View full text Add to dashboard Cite

show abstract

“…The other approach is to start from the completely disordered phase, set up a perturbation in the form of concentration fluctuations associated with an ordered phase and study whether the alloy can sustain such a perturbation. This includes approaches like the generalized perturbation method (GPM) [3], the embedded cluster method (ECM) [4]. Most of the works on the electronic structure of the disordered alloys have been based so far on the coherent potential approximation (CPA).…”

Section: Introductionmentioning

confidence: 99%

Study of phase stability in NiPt systems

Paudyal¹,

Saha‐Dasgupta²,

Mookerjee³

2003

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Abstract. We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the relativistic generalization of our earlier technique. We note that, in order to predict the proper ground state structures and energetics, in addition to relativistic effects, we have to take into account charge transfer effects with precision.

show abstract

“…The idea of an embedded cluster was originally used to extend the theory of disordered alloys beyond the single-site approximation [1,2]. It soon became clear that it is suitable for studies of impurities in bulk and atoms adsorbed on solid surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…using the Hamiltonian with fixed parameters (for example [1,2,5,7]) or a charge self-consistent calculation for the cluster atoms can be done (for example [12][13][14][15][16]). …”

Section: Introductionmentioning

confidence: 99%