Ab-Initio Calculations on Borate Systems

This paper is part of an ongoing effort aimed at modeling the srtucture of liquid and vitreous B2O3 within a first-principles framework. Using density-functional theory, pseudoatomic orbitals basis sets and pseudopotentials, we carried out a series of calculations on known borate systems, namely boric acid B(OH)3 and the two polymorphic B2O3 crstals. The obtained results show that rather small basis sizes ccan compete with the much more expensive planewave ones. This paves the way for an efficient description of the disordered phases using ab-initio molecular dynamics simulations