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Electronic and structural properties of orthorhombic KTiOPO 4 and related isomorphic materials
Author(s) -
Lowther J. E.,
Manyum P.,
Suebka P.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200440014
Subject(s) - orthorhombic crystal system , electronic structure , asymmetry , potassium titanyl phosphate , density of states , condensed matter physics , materials science , charge density , local density approximation , density functional theory , fermi level , chemistry , crystal structure , crystallography , laser , computational chemistry , physics , optics , quantum mechanics , electron
Ab‐initio electronic structure calculations using the local density (LDA) and generalized gradient approximations (GGA) are undertaken on Potassium Titanyl Phosphate (KTP) and isomorphic materials. The crystal structure is better predicted using one of the GGA approximations. The affect of Rb replacing K on the essential TiO 6 and PO 4 blocks of the alloyed system are investigated as are affects of AsO 4 replacing PO 4 . It is observed that the asymmetry in the K–Rb alloy very slightly affects the electronic properties of the material. Electronic charge density distributions clearly show the cation conduction channels, with changes found to occur between the different structural isomorphs. A calculated density of electronic states shows the importance of Ti–O interactions around the Fermi energy that lead to important laser properties. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)