Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

The structural, electronic and elastic properties of potassium hexatitanate (K2Ti6O13) whisker were investigated using first-principles calculations. The calculated cell parameters of K2Ti6O13 including lattice constants and atomic positions are in good agreement with the experimental data. The obta...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2012-07, Vol.407 (14), p.2811-2815
Main Authors: Manyu, Hua, Yimin, Li, Chunguang, Long, Xia, Li
Format: Article
Language:English
Subjects:
Atomic structure
Cohesive energy
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Elastic constant
Elastic constants
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Electronics
Exact sciences and technology
Formation enthalpy
Mathematical analysis
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Nuclear power generation
Physics
Potassium
Potassium hexatitanate whisker
Semiconductor compounds
Semiconductors
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Summary:The structural, electronic and elastic properties of potassium hexatitanate (K2Ti6O13) whisker were investigated using first-principles calculations. The calculated cell parameters of K2Ti6O13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (−61.1535eV/atom) and cohesive energy (−137.4502eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K2Ti6O13 crystal, the TiO bonding interactions are stronger than that of KO, while no apparent KTi bonding interactions can be observed. The structural stability of K2Ti6O13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K2Ti6O13 is a high stiffness and brittle material with small anisotropy in shear and compression.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2012.04.033