First-principles study of structural stability, elastic and electronic properties of ternary rare earth-transition metal—Borides and carbides (RTxZ, R=Sc, Y, and La, T=Pt and Pd, Z=B and C, and x=2, 3, and 4)

2013 ◽  
Vol 431 ◽  
pp. 58-68 ◽  
Author(s):  
Tiankai Yao ◽  
Yachun Wang ◽  
Hui Li ◽  
Jie Lian ◽  
Jingwu Zhang ◽  
...  
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study ◽  
Metal Borides

The hydrogen-induced structural stability and promising electronic properties of molybdenum and tungsten dinitride nanosheets: a first-principles study

2016 ◽  
Vol 4 (31) ◽  
pp. 7485-7493 ◽  
Author(s):  
Yanli Wang ◽  
Yi Ding
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study ◽  
And Tungsten

Transition-metal dinitride nanosheets can be well stabilized by hydrogenation, which brings tunable electronic properties depending on structural conformations.

Investigation of magnetic and electronic properties of transition metal doped Sc2CT2(T = O, OH or F) using a first principles study

2016 ◽  
Vol 18 (18) ◽  
pp. 12914-12919 ◽  
Author(s):  
Jianhui Yang ◽  
Xuepiao Luo ◽  
Shaozheng Zhang ◽  
Liang Chen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Spin Electronics ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Metal Doped ◽  
Mn Doped

Cr- and Mn-doped Sc2CT2(T = OH, O, or F) systems are magnetic, which are promising two-dimensional materials in spin electronics applications.

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