Azbel'-Kaner Cyclotron Resonance in Arsenic

Ih, Charles S.; Langenberg, D. N.

doi:10.1103/physrevb.1.1425

Cited by 8 publications

(5 citation statements)

References 35 publications

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“…On the other hand, we observe that DFPT agrees with the scalar effective mass results (FD@ε F ) for m 3 , which suggests that the effective mass is parabolic in this direction. In this case (as well as for the tilt angle, which is incidentally defined with respect to m 3 ), we also observe good overall agreement with experimental [63][64][65] and theoretical 61 results.…”

Section: Arsenicsupporting

confidence: 82%

“…In this case (as well as for the tilt angle, which is incidentally defined with respect to m 3 ), we also observe good overall agreement with experimental [59][60][61] and theoretical [57] results.…”

Section: -14supporting

confidence: 74%

“…One of the principal axes of the effective mass ellipsoid m 1 lies along the binary axis x, which leaves the two other m 2 and m 3 to be in the yz plane [56,57,[59][60][61]. The orientation of the largest of these two principal effective masses m 3 is conventionally described in terms of the "tilt" angle it forms with the z axis.…”

Section: Arsenicmentioning

confidence: 99%

“…The convention for the tilt angle is the same as in Refs. [57,[59][60][61]. Results are provided in atomic units (m e = 1).…”

Section: -13mentioning

confidence: 99%

“…In the literature on α-As effective masses [56,57,[59][60][61], Cartesian directions in the reciprocal space are conventionally chosen to be the "trigonal" axis [(1 1 1) in reduced coordinates] for the z direction and the "binary" axis [(0 1 -1) in reduced coordinates] for the x axis, which leaves y (the "bisectrix" axis) to beẑ×x.…”

Section: Arsenicmentioning

confidence: 99%

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Precise effective masses from density functional perturbation theory

et al. 2016

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The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto)transport properties, or band extrema characteristics yielding carrier densities and density of states. Currently, these masses are usually calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. However, finite differences require an additional convergence study and are prone to numerical noise. Moreover, the concept of effective mass breaks down at degenerate band extrema. We assess the former limitation by developing a method that allows to obtain the Hessian of DFT bands directly, using density functional perturbation theory. Then, we solve the latter issue by adapting the concept of "transport equivalent effective mass" to the k·p framework. The numerical noise inherent to finite-difference methods is thus eliminated, along with the associated convergence study. The resulting method is ther... The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto)transport properties, or band extrema characteristics yielding carrier densities and density of states. Currently, these masses are usually calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. However, finite differences require an additional convergence study and are prone to numerical noise. Moreover, the concept of effective mass breaks down at degenerate band extrema. We assess the former limitation by developing a method that allows to obtain the Hessian of DFT bands directly, using density functional perturbation theory. Then, we solve the latter issue by adapting the concept of "transport equivalent effective mass" to the k ·p framework. The numerical noise inherent to finite-difference methods is thus eliminated, along with the associated convergence study. The resulting method is therefore more general, more robust, and simpler to use, which makes it especially appropriate for high-throughput computing. After validating the developed techniques, we apply them to the study of silicon, graphane, and arsenic. The formalism is implemented into the ABINIT software and supports the norm-conserving pseudopotential approach, the projector augmented-wave method, and the inclusion of spin-orbit coupling. The derived expressions also apply to the ultrasoft pseudopotential method.

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