Optical and electronic properties of double perovskite Ba{sub 2}ScSbO{sub 6}

Journal Article · Mon May 23 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4948207· OSTI ID:22608901

Ray, Rajyavardhan ^[1]; Himanshu, A. K.; Sen, Pintu; Bandyopadhyay, S. K. ^[2]; Kumar, Uday ^[3]; Sinha, T. P. ^[4]

---

1. Department of Physical Sciences, IISER Mohali, Mohali-140 306 (India)
2. Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Kolkata-700 064 (India)
3. Department of Physical Sciences, IISER Kolkata, Mohanpur Campus, Mohanpur-741 252 (India)
4. Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata-700 009 (India)

The ordered double perovskite Ba{sub 2}ScSbO{sub 6} (BSS) has been synthesized in polycrystalline form by solid state reaction at 1400 C for 72 Hrs. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis. The crystal structure is cubic, with space group Fm-3m (No. 225) and lattice parameter, a = 8.20 Å. Optical band-gap has been calculated using UV-Vis Spectroscopy and Kubelka-Munk (KM) function, yielding 4.23 eV. A detailed Ab-initio Density Functional Theory (DFT) study of the electronic properties has been carried out using the Full-Potential Linear Augmented Plane Wave (FP-LAPW) as implemented in WIEN2k. BSS is found to be a large band-gap insulator with potential technological applications.

• OSTI ID: 22608901
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIMONATES
BARIUM COMPOUNDS
COMPUTERIZED SIMULATION
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
LATTICE PARAMETERS
PEROVSKITE
POLYCRYSTALS
SCANDIUM COMPOUNDS
SOLIDS
SPACE GROUPS
SPECTROSCOPY
WAVE PROPAGATION
X-RAY DIFFRACTION