Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations [* Cross-Reference *]

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A. Elmahjoubi; M. B. Shoker; O. Pagès; V. J. B. Torres; A. Polian; А.В. Постников; Ch. Bellin; Keevin Béneut; Carole Gardiennet; Gwendal Kervern; Aotmane En Naciri; Laurent Broch; R. Hajj Hussein; J. P. Itié; Lucie Nataf; S. Ravy; Pascal Franchetti; Sébastien Diliberto; Stéphanie Michel; A. Abouais; K. Strzałkowski, 2026, "Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations [* Cross-Reference *]", https://lore.list.lu/citation?persistentId=perma:LIST.VC8E2Y, LIST Open Repository, V1

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Description	The emerging CdTe–BeTe semiconductor alloy that exhibits a dramatic mismatch in bond covalency and bond stiffness clarifying its vibrational-mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted Zn1−xBex-chalcogenides. The test is done by way of experiment (x≤ 0.11), combining Raman scattering with X-ray diffraction at high pressure, and ab initio calculations (x ~ 0–0.5; x ~1). The (macroscopic) bulk modulus B drops below the CdTe value on minor Be incorporation, at variance with a linear B versus x increase predicted ab initio, thus hinting at large anharmonic effects in the real crystal. Yet, no anomaly occurs at the (microscopic) bond scale as the regular bimodal PM-type Raman signal predicted ab initio for Be–Te in minority (x ~0, 0.5) is barely detected experimentally. At large Be content (x ~1), the same bimodal signal relaxes all the way down to inversion, an unprecedented case. However, specific pressure dependencies of the regular (x ~0, 0.5) and inverted (x ~1) Be–Te Raman doublets are in line with the predictions of the PM. Hence, the PM applies as such to Cd1−xBexTe without further refinement, albeit in a “relaxed” form. This enhances the model’s validity as a generic descriptor of phonons in alloys. (2023-09-04) *This entry has been automatically imported via OpenAlex by LIST harvest scripts. Please refer to https://doi.org/10.1038/s41598-023-39248-6 for the original and latest version of the publication* (2026-07-01)
Subject	Astronomy and Astrophysics; Engineering; Physics
Keyword	Alloy, Ab initio, Semiconductor, Ab initio quantum chemistry methods, Materials science, Condensed matter physics, Physics, Molecule, Quantum mechanics, Metallurgy, Optoelectronics
License/Data Use Agreement	CC BY 4.0


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Persistent Identifier	perma:LIST.VC8E2Y
Publication Date	2026-07-06
Title	Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations [* Cross-Reference *]
Other Identifier	https://doi.org/10.1038/s41598-023-39248-6 OpenAlex ID: https://openalex.org/W4386415727
Author	A. Elmahjoubi (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) M. B. Shoker (University of Luxembourg, Luxembourg Institute of Science and Technology, Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) O. Pagès (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) - ORCID: https://orcid.org/0000-0002-7674-4204 V. J. B. Torres (University of Aveiro) - ORCID: https://orcid.org/0000-0003-3795-6818 A. Polian (Centre National de la Recherche Scientifique, Synchrotron soleil, Sorbonne Université, Institut de minéralogie, de physique des matériaux et de cosmochimie) - ORCID: https://orcid.org/0000-0003-2261-9114 А.В. Постников (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) Ch. Bellin (Centre National de la Recherche Scientifique, Sorbonne Université, Institut de minéralogie, de physique des matériaux et de cosmochimie) Keevin Béneut (Centre National de la Recherche Scientifique, Sorbonne Université, Institut de minéralogie, de physique des matériaux et de cosmochimie) Carole Gardiennet (Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, Université de Lorraine) - ORCID: https://orcid.org/0000-0002-4883-7403 Gwendal Kervern (Laboratoire de Cristallographie, Résonance Magnétique et Modélisations, Université de Lorraine) - ORCID: https://orcid.org/0000-0001-6168-1805 Aotmane En Naciri (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) Laurent Broch (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) R. Hajj Hussein (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) J. P. Itié (Synchrotron soleil) - ORCID: https://orcid.org/0000-0001-6805-1283 Lucie Nataf (Synchrotron soleil) - ORCID: https://orcid.org/0000-0001-7662-6542 S. Ravy (Synchrotron soleil) - ORCID: https://orcid.org/0000-0003-4210-9410 Pascal Franchetti (Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes, Université de Lorraine) Sébastien Diliberto (Centre National de la Recherche Scientifique, Institut Jean Lamour, Université de Lorraine) - ORCID: https://orcid.org/0000-0002-7766-0205 Stéphanie Michel (Centre National de la Recherche Scientifique, Institut Jean Lamour, Université de Lorraine) - ORCID: https://orcid.org/0000-0003-2382-3141 A. Abouais (Nicolaus Copernicus University, Institute of Physics, Chouaib Doukkali University) K. Strzałkowski (Nicolaus Copernicus University, Institute of Physics) - ORCID: https://orcid.org/0000-0003-3773-0480
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Description	The emerging CdTe–BeTe semiconductor alloy that exhibits a dramatic mismatch in bond covalency and bond stiffness clarifying its vibrational-mechanical properties is used as a benchmark to test the limits of the percolation model (PM) worked out to explain the complex Raman spectra of the related but less contrasted Zn1−xBex-chalcogenides. The test is done by way of experiment (x≤ 0.11), combining Raman scattering with X-ray diffraction at high pressure, and ab initio calculations (x ~ 0–0.5; x ~1). The (macroscopic) bulk modulus B drops below the CdTe value on minor Be incorporation, at variance with a linear B versus x increase predicted ab initio, thus hinting at large anharmonic effects in the real crystal. Yet, no anomaly occurs at the (microscopic) bond scale as the regular bimodal PM-type Raman signal predicted ab initio for Be–Te in minority (x ~0, 0.5) is barely detected experimentally. At large Be content (x ~1), the same bimodal signal relaxes all the way down to inversion, an unprecedented case. However, specific pressure dependencies of the regular (x ~0, 0.5) and inverted (x ~1) Be–Te Raman doublets are in line with the predictions of the PM. Hence, the PM applies as such to Cd1−xBexTe without further refinement, albeit in a “relaxed” form. This enhances the model’s validity as a generic descriptor of phonons in alloys. (2023-09-04) *This entry has been automatically imported via OpenAlex by LIST harvest scripts. Please refer to https://doi.org/10.1038/s41598-023-39248-6 for the original and latest version of the publication* (2026-07-01)
Subject	Astronomy and Astrophysics; Engineering; Physics
Keyword	Alloy Ab initio Semiconductor Ab initio quantum chemistry methods Materials science Condensed matter physics Physics Molecule Quantum mechanics Metallurgy Optoelectronics
Topic Classification	Advanced Semiconductor Detectors and Materials Chalcogenide Semiconductor Thin Films Semiconductor Quantum Structures and Devices
Deposit Date	2023-09-04
Data Type	Article
Data Source	Scientific Reports

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