Journal Article10.1088/0953-8984/21/49/495801
Symmetry breaking of ionic semiconductors under pressure: the case of InAs.
H. Libotte,Giuliana Aquilanti,Sakura Pascarelli,Wilson A. Crichton,T. Le Bihan,Jean-Pierre Gaspard +5 more
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TL;DR: The NaCl-to-Cmcm phase transition and the Cmcm structure of InAs under high pressure are studied by x-ray diffraction and it is shown that the ppσ interactions do not play a major role in the stabilization of the NaCl structure.
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Abstract: The NaCl-to-Cmcm phase transition and the Cmcm structure of InAs under high pressure are studied by x-ray diffraction. The lattice parameters and fractional coordinates are given as a function of pressure. We propose a mechanism responsible for this type of symmetry breaking under pressure. We show that the ppσ interactions do not play a major role in the stabilization of the NaCl structure. Consequently the NaCl-to-Cmcm transition occurs only in compounds with a large charge transfer. General conclusions on the behavior of III–V semiconductors under pressure are drawn.
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Citations
The effect of substituting Cobalt into graphene-like InAs on its optical properties: a DFT study
TL;DR: In this paper , the effect of substituting Cobalt (Co) on the optical properties of graphene-like InAs has been investigated by the full potential linear augmented plane wave (FP-LAPW) approach in the density functional theory framework with the computational Wien2k.
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References
•Book
Introduction to Numerical Analysis
Josef Stoer,Roland Bulirsch +1 more
- 16 Feb 2013
TL;DR: This well written book is enlarged by the following topics: B-splines and their computation, elimination methods for large sparse systems of linear equations, Lanczos algorithm for eigenvalue problems, implicit shift techniques for theLR and QR algorithm, implicit differential equations, differential algebraic systems, new methods for stiff differential equations and preconditioning techniques.
6.4K
GULP: A computer program for the symmetry-adapted simulation of solids
TL;DR: Accelerated convergence techniques for the dispersion energy are found to be beneficial in improving the precision at little extra computational cost, particularly when a one centre decomposition is possible or the Ewald sum weighting towards real-space is increased.
2.6K
Pairing in dense lithium
Jeffrey B. Neaton,N. W. Ashcroft +1 more
TL;DR: In this article, the authors report the results of first-principles calculations indicating that lithium, the band structure of which is largely free-electron-like at ordinary densities, does not follow the intuitive expectations of quantum mechanics by becoming even more freeelectronlike at higher densities.
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