Structural and electronic properties of Li(2)b(4)O(7). 2005

Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany.

The reliability of various quantum-chemical approaches for the calculation of bulk properties of lithium tetraborate Li(2)B(4)O(7) was examined. Lattice parameters and the electronic structure obtained with density-functional theory (DFT), with DFT-Hartree-Fock (HF) hybrid methods, and with the semiempirical method MSINDO were compared to available experimental data. We also compared the results at DFT level using different wave functions, either based on linear combinations of atom-centered orbitals (LCAO), or on plane waves, as implemented in the crystalline orbital programs CRYSTAL and VASP. The basis set dependence of calculated properties was investigated for the LCAO method. In the plane wave approach ultrasoft pseudopotentials (US PP), and projector-augmented wave (PAW) potentials were used to represent the core electrons. For all methods under consideration, the calculated Li(2)B(4)O(7) structure parameters are close to each other and agree within a few percent with measured values. A more pronounced method dependence was found for the band structure, the band gap and the cohesive energy. Closest agreement between theoretical and experimental results for the band gap was obtained with the DFT-HF hybrid methods while pure DFT methods underestimate and HF based methods overestimate the measured value. It was found that the calculated band gap strongly depends on the atomic basis set in the LCAO approach. The description of the core electrons considerably affects the cohesive energy obtained with the plane wave approach. Atomic charges based on a Mulliken analysis were compared to effective charges obtained from Raman spectroscopy. Electron density maps are used to analyze the character of B-O and Li-O interactions.

UI MeSH Term Description Entries

Related Publications

Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
July 2008, Applied optics,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
December 2013, Physical chemistry chemical physics : PCCP,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
April 2014, Journal of the mechanical behavior of biomedical materials,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
January 1993, IEEE transactions on ultrasonics, ferroelectrics, and frequency control,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
May 2010, Dalton transactions (Cambridge, England : 2003),
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
January 1999, IEEE transactions on ultrasonics, ferroelectrics, and frequency control,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
May 2016, Luminescence : the journal of biological and chemical luminescence,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
January 2009, Journal of physics. Condensed matter : an Institute of Physics journal,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
March 2009, Journal of physics. Condensed matter : an Institute of Physics journal,
Mazharul M Islam, and Volodymyr V Maslyuk, and Thomas Bredow, and Christian Minot
December 2017, Materials (Basel, Switzerland),
Copied contents to your clipboard!