Structural and Vibrational Properties of CdAl<sub>2</sub>S<sub>4</sub> under High Pressure: Experimental and Theoretical Approach

Sans, J. A.; Santamarı́a-Pérez, D.; Popescu, Cătălin; Gomis, O.; Manjón, F. J.; Vilaplana, R.; Múñoz, A.; Rodríguez‐Hernández, P.; Ursaki, V. V.; Tiginyanu, I. M.

doi:10.1021/jp5037926

Cited by 8 publications

(17 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…According to the position of the new XRD peaks, the retrieved structure could correspond to the spinel phase, which was experimentally observed in CdIn 2 Se 4 and other OVCs after a HP/high-temperature treatment 44,45 . Additionally, it must be stressed that the spinel phase has been metastably found on decompression from the DR phase in CdAl 2 S 4 in a very recent HP study at ambient temperature near 1 atm 31 . Note that the relative intensity of the new peaks increases as pressure gradually decreases, showing a coexistence region of DR and spinel phases between 2 and 0.3…”

Section: A Crystal Structure Under Compressionmentioning

confidence: 99%

See 1 more Smart Citation

Structural and Vibrational Study of Pseudocubic CdIn₂Se₄ under Compression

Santamarı́a-Pérez

Gomis²,

Pereira³

et al. 2014

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: A Crystal Structure Under Compressionmentioning

confidence: 99%

“…We have followed experimentally the pressure dependence of 8 Raman modes of PS- and their significance has been previously discussed 28,31 . Table IV).…”

Section: B Lattice Dynamics Under Compressionmentioning

confidence: 99%

Structural and Vibrational Study of Pseudocubic CdIn₂Se₄ under Compression

Santamarı́a-Pérez

Gomis²,

Pereira³

et al. 2014

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

show abstract

“…Initially, lattice-dynamics calculations of phonon modes for the DC structure were performed at the zone center ( point) of the Brillouin zone (BZ) using VASP and the direct force-constant approach, 35,36 as in previous studies of OVCs where details of the lattice dynamics calculations in the DC structure can be consulted. 15,16,[19][20][21]36 The frequencies of the normal modes were provided by the diagonalization of the dynamical matrix at . These calculations also allowed to identify the symmetry and eigenvectors of the vibrational modes.…”

Section: Theoretical Calculation Detailsmentioning

confidence: 99%

“…cations, respectively; although the high-frequency region is mainly dependent of anions since it is usually dominated by stretching modes characterized by the vibrations of anions (S) against the cations. [36][37][38][39] The most intense Raman peak is the lowest-frequency A 1 mode, known as the breathing mode since it is related to the symmetric vibration of anions around the stoichiometric vacancies. Strong A-symmetry Raman modes have been observed in other…”

Section: Theoretical Calculation Detailsmentioning

confidence: 99%

Vibrational properties of CdGa2S4 at high pressure

Gallego-Parra

Gomis

Vilaplana

et al. 2019

Journal of Applied Physics

View full text Add to dashboard Cite

Raman scattering measurements have been performed in cadmium digallium sulphide (CdGa2S4) with defect chalcopyrite structure up to 25 GPa in order to study its pressureinduced phase transitions. These measurements have been complemented and compared with lattice-dynamics ab initio calculations including the TO-LO splitting at high pressures in order to provide a better assignment of experimental Raman modes. In addition, experimental and theoretical Grüneisen parameters have been reported in order to calculate the molar heat capacity and thermal expansion coefficient of CdGa2S4. Our measurements provide evidence that CdGa2S4 undergoes an irreversible phase transition above 15 GPa to a Raman-inactive phase, likely with disordered rocksalt structure. Moreover, the Raman spectrum observed on downstroke from 25 GPa to 2 GPa has been attributed to a new phase, tentatively identified as a disordered zincblende structure, that undergoes a reversible phase transition to the Raman-inactive phase above 10 GPa.

show abstract

“…High‐pressure studies of OVCs with A II B 2 III X 4 VI stoichiometry are receiving increasing attention in the last years . The vast majority of these works have been focused on the study of the structural and vibrational properties of A II B 2 III X 4 VI compounds by means of X‐ray diffraction (XRD) and Raman scattering (RS) measurements, respectively.…”

Section: Introductionmentioning

confidence: 99%