scholarly journals Ab initio effective one‐electron potential operators: Applications for charge‐transfer energy in effective fragment potentials

2020 ◽  
Author(s):  
Bartosz Błasiak ◽  
Joanna D. Bednarska ◽  
Marta Chołuj ◽  
Robert W. Góra ◽  
Wojciech Bartkowiak
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Transfer Energy ◽  
Potential Operators ◽  
Charge Transfer Energy

F−-Eu3+ charge transfer energy and local crystal environment in Eu3+ doped calcium fluoride

2017 ◽  
Vol 43 (16) ◽  
pp. 13089-13093 ◽  
Author(s):  
Yu Pan ◽  
Wenjun Wang ◽  
Liqun Zhou ◽  
Haibing Xu ◽  
Qinghua Xia ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Calcium Fluoride ◽  
Transfer Energy ◽  
Charge Transfer Energy

Origin of the Band Gap in the Negative Charge-Transfer-Energy Compound NaCuO2

1993 ◽  
Vol 70 (10) ◽  
pp. 1565-1565 ◽  
Author(s):  
T. Mizokawa ◽  
H. Namatame ◽  
A. Fujimori ◽  
K. Akeyama ◽  
H. Kondoh ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Band Gap ◽  
Negative Charge ◽  
Transfer Energy ◽  
Charge Transfer Energy

Closure of the charge-transfer energy gap and metallization ofNiI2under pressure

1993 ◽  
Vol 71 (24) ◽  
pp. 4011-4014 ◽  
Author(s):  
Anthony L. Chen ◽  
Peter Y. Yu ◽  
R. Dean Taylor
Keyword(s):  
Charge Transfer ◽  
Energy Gap ◽  
Transfer Energy ◽  
Charge Transfer Energy

scholarly journals Impact of Mn–O–O–Mn superexchange pathways in a honeycomb lattice Mn oxide with small charge-transfer energy

2013 ◽  
Vol 162 ◽  
pp. 18-22 ◽  
Author(s):  
H. Wadati ◽  
K. Kato ◽  
Y. Wakisaka ◽  
T. Sudayama ◽  
D.G. Hawthorn ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Honeycomb Lattice ◽  
Transfer Energy ◽  
Mn Oxide ◽  
Charge Transfer Energy ◽  
Small Charge
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