Open AccessFirst principles calculations to probe electronic response of lithium tetraborate
Author(s) -
Pawan K. Jangid,
Gunjan Arora,
Deepika Mali,
Pooja Joshi,
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 - 10.1088/1742-6596/1504/1/012017
Subject(s) - linear combination of atomic orbitals , band gap , atomic physics , density of states , ab initio , density functional theory , electronic structure , lithium (medication) , local density approximation , electronic band structure , electron , condensed matter physics , chemistry , atomic orbital , materials science , molecular physics , physics , computational chemistry , quantum mechanics , medicine , endocrinology
Electronic structure of thermoluminescent (TL) lithium tetraborate (Li 2 B 4 O 7 ) using density functional theory is presented. We have computed the E-k relations and density of states (DOS) by applying ab-initio LCAO and FP-LAPW theories. The band gaps obtained using local density approximation (LDA) within LCAO and FP-LAPW approaches are found to be 6.48 and 5.84 eV, respectively at Γ point of BZ leading to its direct band gap character. Our LCAO based computations give close agreement with experimental value of 7.9 eV. The DOS curves validate the dominance of O-2p states in the top valence band with a minor role of B-2p electrons. The conduction band region consists of dominant contribution of B-2p states.