Hybrid exchange–correlation energy functionals for accurate prediction of the electronic and optical properties of alkaline-earth metal oxides

2021 ◽  
Vol 135 ◽  
pp. 106092
Author(s):  
Razieh Beiranvand
Keyword(s):  
Optical Properties ◽  
Metal Oxides ◽  
Alkaline Earth ◽  
Correlation Energy ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Electronic And Optical Properties ◽  
Energy Functionals ◽  
Exchange Correlation ◽  
Alkaline Earth Metal Oxides

Basicities of alumina-supported alkaline earth metal oxides

1998 ◽  
Vol 65 (1) ◽  
pp. 83-86 ◽  
Author(s):  
Yu-Wen Chen ◽  
Hsueh-Ying Chen ◽  
Wen-Fa Lin
Keyword(s):  
Metal Oxides ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides

scholarly journals Increased hole mobility in anti-ThCr2Si2-type La2O2Bi co-sintered with alkaline earth metal oxides for oxygen intercalation and hole carrier doping

2021 ◽  
Author(s):  
Kota Matsumoto ◽  
Hideyuki Kawasoko ◽  
Noriaki Kimura ◽  
Tomoteru Fukumura
Keyword(s):  
Rare Earth ◽  
Metal Oxides ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Hole Mobility ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
Oxygen Intercalation ◽  
Axis Length ◽  
Carrier Doping

Metallic anti-ThCr2Si2-type RE2O2Bi (RE = rare earth) with Bi square nets show superconductivity while insulating La2O2Bi shows high hole mobility, by expanding the c-axis length through oxygen intercalation. In this...

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

scholarly journals Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

2021 ◽  
Vol 74 ◽  
Author(s):  
Susanne G.E.T. Escher ◽  
Helen D. Duncan ◽  
Alexey A. Sokol ◽  
Scott M. Woodley
Keyword(s):  
Metal Oxides ◽  
Rock Salt ◽  
Alkaline Earth ◽  
Global Minimum ◽  
Minimum Energy ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Bulk Rock ◽  
Alkaline Earth Metal Oxides ◽  
The Stability

ABSTRACT A systematic DFT study is performed on (MgO)B, (CaO)n, (SrO)n, and (BaO)n clusters with 6 < n < 50, and which display a cuboid 2X2X2 atomic motif seen in the bulk, rock-salt, configuration. The stability and energy progression of these clusters are used to predict the energies of infinitely long nanorods, or nanowires, slabs, and the bulk global minimum energy. Keywords: Alkaline earth metal oxides, nanoclusters, nanorods, DFT.

Sign in / Sign up

Export Citation Format

Share Document