Structural Phase Transformation, Intermediate States and Electronic Properties of PbTe Under High Pressure


ÖZTÜRK H., Arslan G. G., KÜRKÇÜ C., Yamcicier C.

JOURNAL OF ELECTRONIC MATERIALS, cilt.49, sa.5, ss.3089-3095, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 49 Sayı: 5
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1007/s11664-020-08023-y
  • Dergi Adı: JOURNAL OF ELECTRONIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, PASCAL, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Compendex, Computer & Applied Sciences, INSPEC
  • Sayfa Sayıları: ss.3089-3095
  • Anahtar Kelimeler: Lead telluride, high pressure, phase transformation, intermediate state, electronic properties, LEAD CHALCOGENIDES, BAND-GAP, PBS, TRANSITIONS
  • Gazi Üniversitesi Adresli: Evet

Özet

In this work, density functional theory calculations in the framework of local density approximation (LDA) are performed using the Siesta software package in order to theoretically predict the phase transition mechanism and electronic properties of lead telluride (PbTe) under high hydrostatic pressure. PbTe undergoes a structural phase transformation from the cubic NaCl-type structure (B1) belongs to Fm3m space group to another cubic CsCl-type structure (B2) belongs to Pm3m space group with the influence of external pressure through the simulations. According to simulation results, we suggest a phase transition mechanism having four intermediate states with space groups of P 1; C2=m; R3m and Cmmm.