Theoretical study of cubic versus tetragonal structures of defect zinc-blende semiconductors:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CdIn</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Se</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:

Marinelli, Mariano; Pascale, T.M. de; Meloni, F.; Mula, G.; Serra, Marina; Baroni, Stefano

doi:10.1103/physrevb.40.1725

Cited by 69 publications

(12 citation statements)

References 21 publications

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“…8), several important features can be inferred (i) Our calculations at T=0 K show that at ambient pressure the spinel phase is more stable than the PS phase. These results contrast with those of Marinelli et al, who used the local density approximation (LDA), and found the PS phase to be more stable than the spinel phase at ambient conditions 46 . This difference is understood by the underestimation (overestimation) of the volumes with respect to the experimental results when using LDA (GGA).…”

Section: Structural First-principles Calculations Under Compressioncontrasting

confidence: 92%

“…We note that B 0 = 41.1 (9) GPa obtained experimentally for PS-CdIn 2 Se 4 is also similar to that obtained for other OVCs (see Table III respectively. Finally, we must note that our calculated data are more consistent that those reported by Marinelli et al 46 for the PS and spinel structures (see Table II …”

Section: A Crystal Structure Under Compressionsupporting

confidence: 91%

“…A similar result was found in Ref. 46. These theoretical results, together with experimental observations, provide evidence of a complex energy landscape for CdIn 2 Se 4 with two similar-depth local minima for spinel and PS structures and show that static compression could be used as a tool for overcoming activation barriers and obtaining novel stable polymorphs.…”

Section: Structural First-principles Calculations Under Compressionsupporting

confidence: 87%

“…1a) and PS ( Fig. 1b) can be easily illustrated using a simple Bärnighausen-tree 43 (see The phase behaviour of PS-CdIn 2 Se 4 under compression was studied at high temperatures and a phase transition to the spinel structure was found above 1 GPa for temperatures higher than 380ºC 44,45 ; an observation which seems to be in agreement with available theoretical ab initio calculations 46 . However, the pressure dependence of the structural and vibrational properties of PS-CdIn 2 Se 4 have not been addressed yet, except for some theoretical aspects recently reported 34 .…”

Section: Ternary Adamantinesupporting

confidence: 78%

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Structural and Vibrational Study of Pseudocubic CdIn₂Se₄ under Compression

Santamarı́a-Pérez

Gomis²,

Pereira³

et al. 2014

J. Phys. Chem. C

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We report a comprehensive experimental and theoretical study of the structural and vibrational properties of α-CdIn 2 Se 4 under compression. Angle-dispersive synchrotron x-ray diffraction and Raman spectroscopy evidence that this ordered-vacancy compound with pseudocubic structure undergoes a phase transition (7 GPa) towards a disordered rocksalt structure as observed in many other ordered-vacancy compounds. The equation of state and the pressure dependence of the Raman-active modes of this semiconductor have been determined and compared both to ab initio total-energy and lattice dynamics calculations and to related compounds. Interestingly, on decreasing pressure, at ~ 2 GPa, CdIn 2 Se 4 transforms into a spinel structure which, according to calculations, is energetically competitive with the initial pseudocubic phase. The phase behaviour of this compound under compression and the structural and compressibility trends in AB 2 Se 4 selenides are discussed.

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