Ground-State, Mode-Dependent Vibronic Coupling in Some Simple, Cyanide-Bridged Transition-Metal Donor−Acceptor Complexes

1999 ◽  
Vol 38 (22) ◽  
pp. 5091-5101 ◽  
Author(s):  
Ariel V. Macatangay ◽  
Selma Elaine Mazzetto ◽  
John F. Endicott
1996 ◽  
Vol 35 (12) ◽  
pp. 3463-3473 ◽  
Author(s):  
Murielle A. Watzky ◽  
John F. Endicott ◽  
Xiaoqing Song ◽  
Yabin Lei ◽  
Ariel Macatangay

ACS Omega ◽  
2020 ◽  
Vol 5 (33) ◽  
pp. 21271-21287
Author(s):  
Huynh Thi Phuong Loan ◽  
Thanh Q. Bui ◽  
Tran Thi Ai My ◽  
Nguyen Thi Thanh Hai ◽  
Duong Tuan Quang ◽  
...  

2013 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
M. Santhosh ◽  
G. Sudha Priyanga ◽  
A. T. Asvini Meenaatci ◽  
S. Kanagaprabha

1993 ◽  
Vol 07 (23n24) ◽  
pp. 3973-4003 ◽  
Author(s):  
P. FOURY ◽  
J.P. POUGET

The structural instabilities towards the formation of a charge density wave (CDW) ground state exhibited by several layered Mo and W bronzes and oxides are reviewed. It is shown that in these two-dimensional (2D) metals, including the purple bronzes A x Mo 6 O 17 (A=K, Na, Tl; x≈1), the γ and η phases of MO 4 O 11 and the monophosphate tungsten bronzes with pentagonal tunnels ( PO 2)4 ( WO 3)2m(m=4, 6, 7), the CDW instability can be associated with particular chains of MoO 6 or WO 6 octahedra of the ReO 3 type slabs along which there is a strong overlap of the t 2g orbitals. The CDW critical wave vectors of the purple bronzes, Mo 4 O 11 and the tungsten bronzes with m=4 and 6 lead to a common nesting between differently oriented 1D Fermi surfaces. It is suggested that the anharmonic CDW modulation, which occurs in the tungsten bronzes with m≥7, could be the structural fingerprint of electron localization effects.


2012 ◽  
Vol 190 ◽  
pp. 291-294
Author(s):  
Igor A. Abrikosov ◽  
Marcus Ekholm ◽  
Alena V. Ponomareva ◽  
Svetlana A. Barannikova

We demonstrate the importance of accounting for the complex magnetic ground state and finite temperature magnetic excitations in theoretical simulations of structural and elastic properties of transition metal alloys. Considering Fe72Cr16Ni12face centered cubic (fcc) alloy, we compare results of first-principles calculations carried out for ferromagnetic and non-magnetic states, as well as for the state with disordered local moments. We show that the latter gives much more accurate description of the elastic properties for paramagnetic alloys. We carry out a determination of the magnetic ground state for fcc Fe-Mn alloys, considering collinear, as well as non-collinear states, and show the sensitively of structural and elastic properties in this system to the detailed alignment between magnetic moments. We therefore conclude that it is essential to develop accurate models of the magnetic state for the predictive description of properties of transition metal alloys.


Sign in / Sign up

Export Citation Format

Share Document