scholarly journals Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

2017 ◽  
Vol 121 (43) ◽  
pp. 23955-23963 ◽  
Author(s):  
Shuping Huang ◽  
Pragya Verma ◽  
Donald G. Truhlar
Keyword(s):  
Solid State ◽  
Band Gaps ◽  
Local Exchange ◽  
Exchange Correlation ◽  
Defect Levels ◽  
Solid State Materials

Photoresponsive Frameworks: Energy Transfer in the Spotlight

2021 ◽  
Author(s):  
Corey R. Martin ◽  
Kyoung Chul Park ◽  
Ryan E. Corkill ◽  
Preecha Kittikhunnatham ◽  
Gabrielle A. Leith ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Solid State ◽  
Covalent Organic Frameworks ◽  
Photochromic Behavior ◽  
Solid State Materials

In this paper, spiropyran-containing metal- and covalent-organic frameworks (MOFs and COFs, respectively) are probed as platforms for fostering photochromic behavior in solid-state materials while simultaneously promoting directional energy transfer (ET)....

Local Exchange-Correlation Potentials and the Fermi Surface of Copper

1972 ◽  
Vol 6 (12) ◽  
pp. 4367-4370 ◽  
Author(s):  
J. F. Janak ◽  
A. R. Williams ◽  
V. L. Moruzzi
Keyword(s):  
Fermi Surface ◽  
Local Exchange ◽  
Exchange Correlation

Synthesis of New Chalcogenide Materials. The Novel One-Dimensional Semiconductor K4 Ti3 S14

1987 ◽  
Vol 97 ◽  
Author(s):  
Steven A. Sunshine ◽  
Doris Kang ◽  
James A. Ibers
Keyword(s):  
Electrical Conductivity ◽  
Solid State ◽  
Alkali Metal ◽  
The Novel ◽  
Conductivity Measurements ◽  
One Dimensional ◽  
General Utility ◽  
Solid State Materials ◽  
Chalcogenide Materials

ABSTRACTThe use of A2 Q/Q melts (A - alkali metal, Q - S or Se) for the synthesis of new one-dimensional solid-state materials is found to be of general utility and is illustrated here for the synthesis of K4 Ti3 SI4. Reaction of Ti metal with a K2 S/S melt at 375°C for 50 h affords K4 Ti3 SI4. The structure possesses one-dimensional chains of seven and eightcoordinate Ti atoms with each chain isolated from all others by surrounding K atoms. There are six S-S pairs (dave - 2.069(3) Å) so that the compound is one of TiIV and may be described as K4 [Ti3 (S)2 (S2)6]. Electrical conductivity measurements indicate that this material is a semiconductor.

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