Theoretical investigation of the alkaline-earth dihydrides from relativistic all-electron, pseudopotential, and density-functional study

2007 ◽  
Vol 126 (10) ◽  
pp. 104307 ◽  
Author(s):  
Ivan S. Lim ◽  
Yoon Sup Lee
Keyword(s):  
Theoretical Investigation ◽  
Density Functional ◽  
Alkaline Earth ◽  
Functional Study ◽  
Density Functional Study

Work functions of metal hexaborides: Density functional study

2018 ◽  
Vol 32 (02) ◽  
pp. 1850007
Author(s):  
Jian Wang ◽  
Chuanxi Zhu ◽  
Fanshun Meng ◽  
Gaobin Liu ◽  
Yue Gu ◽  
...  
Keyword(s):  
Work Function ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Close Agreement ◽  
Functional Study ◽  
Experimental Measurements ◽  
Density Functional Study ◽  
Closed Surfaces ◽  
Work Functions

We present a systematic theoretical investigation on the work functions of five closed surfaces of metal hexaborides including LaB6, BaB6, CaB6, CeB6, SrB6 and SmB6. The results are in a close agreement with available experimental measurements and previous theoretical findings. The variations of the work function display a good trend. For BaB6, CaB6 and SrB6, the increasing order is [Formula: see text](100) [Formula: see text](110) [Formula: see text](211) [Formula: see text](112) [Formula: see text](111). For CeB6, LaB6, and SmB6, the sequence is somewhat different: [Formula: see text](100) [Formula: see text](211) [Formula: see text](112) [Formula: see text](110) [Formula: see text](111). The work function changes with the metal hexaborides series have also been discussed. The increasing order of the (100) surface is LaB6(100) [Formula: see text] CeB6(100) [Formula: see text] SmB6(100) [Formula: see text] SrB6(100) [Formula: see text] BaB6(100) [Formula: see text] CaB6(100). The orders for the (110) and (111) surface are similar: BaB6(110, 111) [Formula: see text] SrB6(110, 111) [Formula: see text] LaB6(110, 111) [Formula: see text] CeB6(110, 111) [Formula: see text] CaB6(110, 111) [Formula: see text] SmB6(110, 111). For the (112) and (211) surface, the sequence is BaB6(112, 211) [Formula: see text] LaB6(112, 211) [Formula: see text] CeB6(112, 211) [Formula: see text] SrB6(112, 211) [Formula: see text] SmB6(112, 211) [Formula: see text] CaB6(112, 211).

Density functional study on the ferromagnetism of alkaline earth doped InN

2015 ◽  
Vol 625 ◽  
pp. 101-106 ◽  
Author(s):  
Kai-Cheng Zhang ◽  
Yong-Feng Li ◽  
Yong Liu ◽  
Yan Zhu
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Functional Study ◽  
Density Functional Study

Density Functional Study of Methane Interaction with Alkali and Alkaline-Earth Metal Cations in Zeolites

Langmuir ◽  
1998 ◽  
Vol 14 (19) ◽  
pp. 5559-5567 ◽  
Author(s):  
Anna Maria Ferrari ◽  
Konstantin M. Neyman ◽  
Silvia Huber ◽  
Helmut Knözinger ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Cations ◽  
Functional Study ◽  
Alkaline Earth Metal ◽  
Density Functional Study
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