The structural properties of the (Zn,Mg)(S, Se) solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations performed using the special quasirandom structure approach indicate that the energy gap of the alloy is rather sensitive to this short-range order.

Structural and electronic properties of a wide-gap quaternary solid solution: Zn,Mg S,Se / Saitta, A. M.; de Gironcoli, S.; Baroni, S. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 80:22(1998), pp. 4939-4942. [10.1103/PhysRevLett.80.4939]

Structural and electronic properties of a wide-gap quaternary solid solution: Zn,Mg S,Se

de Gironcoli, S.;Baroni, S
1998-01-01

Abstract

The structural properties of the (Zn,Mg)(S, Se) solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations performed using the special quasirandom structure approach indicate that the energy gap of the alloy is rather sensitive to this short-range order.
1998
80
22
4939
4942
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.80.4939
https://arxiv.org/abs/cond-mat/9712109
Saitta, A. M.; de Gironcoli, S.; Baroni, S
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13259
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