Charge separation in nanoscale photovoltaic materials: recent insights from first-principles electronic structure theory

2010 ◽  
Vol 20 (6) ◽  
pp. 1053-1061 ◽  
Author(s):  
Yosuke Kanai ◽  
Zhigang Wu ◽  
Jeffrey C. Grossman
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Charge Separation ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Photovoltaic Materials

scholarly journals First-Principles Approaches to Metals, Alloys, and Metallic Compounds

Metals ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 705
Author(s):  
Richard Dronskowski
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compounds ◽  
21St Century ◽  
First Principles ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Complex Metal ◽  
Metallic Compounds ◽  
Phase Prediction

At the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational characterization of various kinds of materials; in particular, elemental metals adopting whatever allotropic structure, various intermetallic compounds, and other complex metal-rich phases. [...]

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