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Original Articles Open Access
In this work, the structural properties of LaS are investigated using linear combination of atomic orbital method within density useful theory as inbuilt in CRYSTAL code. The exchange and correlation theme of Becke and PBE is employed. The structural properties are studied in terms of lattice constant, bulk modulus and its pressure derivative. All the results obtained were found to be in good agreement with the previous results.
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Author(s): N Munjal J Kaur and G Sharma
PBE, LCAO, BECKE, inter metallic compound, ab-intio, LaS