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Article
Formation energies of substitutional NAs and split interstitial complexes in dilute GaAsN alloys with different growth orientations
To quantitatively evaluate the formation energies of the (N–N)As/(N–As)As/(As–As)As split interstitials in dilute GaAsN alloys, first-principles total-energy calculations using a projector augmented wave method a...
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Article
Open AccessRich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity
Using a variable-composition ab initio evolutionary algorithm implemented in the USPEX code, we have performed a systematic search for stable compounds in the Ca-Bi system at different pressures. In addition to t...
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Article
Correction: Corrigendum: A Stable Binary BeB2 phase
Potential crystal structures of BeB2 were explored using ab initio evolutionary simulations. A new phase with a Cmcm space group was uncovered. It was determined that the Cmcm phase is mechanically and dynamicall...
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Article
Open AccessA Stable Binary BeB2 phase
Potential crystal structures of BeB2 were explored using ab initio evolutionary simulations. A new phase with a Cmcm space group was uncovered. It was determined that the Cmcm phase is mechanically and dynamicall...
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Article
Open AccessPhase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study
We have explored the mechanical properties, electronic structures and phase transition behaviors of three designed new phases for element boron from ambient condition to high-pressure of 120 GPa including (1) a C...
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Article
Open AccessCompressed carbon nanotubes: A family of new multifunctional carbon allotropes
The exploration of novel functional carbon polymorphs is an enduring topic of scientific investigations. In this paper, we present simulations demonstrating metastable carbon phases as the result of pressure i...
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Article
Valence electronic structure of tantalum carbide and nitride
The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have cova...
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Article
Valence electronic structure and cohesive property of a binary noble metal nitride
The valence electronic structure of a newly synthesized binary noble metal nitride PtN is obtained by utilizing an empirical electronic theory. The results reveal that the valence electron configuration of the...
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Article
Effect of proton irradiation on structure relaxation of Zr41.5Ti14.9Cu12.6Ni10.5Be20.4 bulk metallic glass
Effects of proton irradiation on structure relaxation of Zr41.5Ti14.9Cu12.6Ni10.5Be20.4 bulk metallic glass are investigated by means of X-ray diffraction, differential scanning calorimetric and electronic resist...
