Combined Mössbauer Spectral and Density Functional Theory Determination of the Magnetic Easy-Axis in Two High-Spin Iron(II) 2-Pyrazinecarboxylate Complexes

2009 ◽  
Vol 48 (17) ◽  
pp. 8173-8179 ◽  
Author(s):  
Gary J. Long ◽  
Stefania Tanase ◽  
Françoise Remacle ◽  
Ganga Periyasamy ◽  
Fernande Grandjean
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Easy Axis ◽  
Functional Theory ◽  
Magnetic Easy Axis ◽  
High Spin Iron

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

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