Group V acceptors in CdTe:Ab initiocalculation of lattice relaxation and the electric-field gradient

2000 ◽  
Vol 62 (4) ◽  
pp. R2259-R2262 ◽  
Author(s):  
Stephan Lany ◽  
Peter Blaha ◽  
Joachim Hamann ◽  
Volker Ostheimer ◽  
Herbert Wolf ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Lattice Relaxation ◽  
Group V

scholarly journals Electric field Gradient Modulation by Motion of Lone-Pair Electrons in [(CH3)3S]2MCl6 (M = Pt, Sn) as a Possible Relaxation Mechanism of Chlorine Nuclear Quadrupole Resonance

1990 ◽  
Vol 45 (8) ◽  
pp. 1033-1037
Author(s):  
Makoto Kaga ◽  
Piotr Koziol ◽  
Tetsuo Asaji ◽  
Daiyu Nakamura
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Complex Anion ◽  
Lone Pair ◽  
Lattice Relaxation ◽  
Relaxation Mechanism ◽  
Lattice Relaxation Time ◽  
Spin Lattice Relaxation ◽  
Lone Pair Electrons

AbstractThe temperature dependence of the chlorine NQR spin-lattice relaxation time T1Q was observed for trimethylsulfonium hexachlorometallates(IV), [(CH3)3S]2MCl6 (M = Pt, Sn), trimethylammonium hexachlorostannate(IV), [(CH3)3NH]2SnCl6, and tetramethylphosphonium hexachlorostannate(IV), [(CH3)4P]2SnCl6. The quadrupolar relaxation in [(CH3)3NH]2SnCl6 and [(CH3)4P]2SnCl6 can be described by the usual librational and reorientational motion of the complex anion at lower and higher temperatures, respectively. Besides T1Q due to these two mechanisms, T1Q minimum was observed at ca. 90 and 120 K for [(CH3)3S]2PtCl6 and [(CH3)3S]2SnCl6, respectively, which is attributable to the electric field gradient modulation by the motion of the [(CH3)3S]+ cation having lone-pair electrons. The activation energies for the isotropic reorientation of the complex anion were determined as 46, 65, 59, and 60 kJ mol -1 for [(CH3)4P]2SnCl6, [(CH3)2NH]2SnCl6, [(CH3)3S]2PtCl6, and [(CH3)3S]2SnCl6, respectively

Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

2021 ◽  
Author(s):  
Samuel Silva dos Santos ◽  
Michel L. Marcondes ◽  
Ivan P. Miranda ◽  
Pedro Rocha-Rodrigues ◽  
Lucy Vitória Credidio Assali ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Ab Initio ◽  
Field Gradient ◽  
Electric Polarization ◽  
Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

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