{'fraction_non_alphanumeric': 0.0256, 'fraction_numerical': 0.0024, 'mean_word_length': 5.654255319148936, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties

A Density Functional Theory (DFT) study has been performed in order to
 investigate behaviour of barium sulfide (BaS) at high pressures, and
 relationship between computed properties, in great detail. Novel predicted
 and previously synthesized BaS modifications have been calculated using
 Local Density Approximations (LDA) and Generalized Gradient Approximation
 (GGA) functionals. In particular, a detailed investigation of structural
 changes and its corresponding volume effect up to 100GPa, with gradual
 pressure increase, has been performed from the first principles. Band gap
 engineering of the experimentally observed BaS phases at high pressures has
 been simulated and structure-property relationship is investigated. For each
 of the predicted and experimentally observed BaS structures, elastic
 constants and mechanical properties under compression have been investigated
 (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new
 perspective of barium sulphide as a high pressure material with application
 in ceramics, optical and electrical technologies.