Open AccessElectronic properties of lithium tantalate using Compton spectroscopy
Author(s) -
Pooja Joshi,
Gunjan Arora,
Deepika Mali,
Pawan K. Jangid,
Kishor Kumar,
B.L. Ahuja
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1504/1/012015
Subject(s) - linear combination of atomic orbitals , lithium tantalate , density of states , atomic physics , band gap , chemistry , atomic orbital , spectroscopy , semiconductor , electron , materials science , physics , condensed matter physics , optics , lithium niobate , optoelectronics , quantum mechanics
We have measured the electron momentum density (EMD) of LiTaO 3 using 100 mCi 241 Am Compton spectrometer. The experimental Compton profile (CP) is compared with theoretical EMDs deduced using linear combination of atomic orbitals (LCAO) method with different exchange and correlation potentials namely PBE, PWGGA and VBH. On the basis of χ 2 fit (which scales goodness of fitting) and difference profiles between experimental and theoretical CPs, LCAO-PWGGA potential based CP is found close to experimental results. Electronic properties like energy bands and density of states of LiTaO 3 using LCAO-PWGGA potential show a band gap of 4.85 eV of LiTaO 3 , thereby depicting its semiconductor nature with wide band gap. It is observed that upper valence band region is mainly dominated by 2p states of O and 5d states of Ta, although there is small contribution of 2s states of Li in this region.