scholarly journals Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation

2019 ◽  
Vol 3 (1) ◽  
pp. 384-390 ◽  
Author(s):  
Yanfu Lu ◽  
Susan B. Sinnott
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Chalcogenides ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Transition Metal Chalcogenides

Tuning the structural, electronic and dynamical properties of Janus M4X3Y3 (M = Pd, Ni and Co; X,Y = S, Se and Te) monolayers: a DFT study

2021 ◽  
Vol 23 (37) ◽  
pp. 21139-21147
Author(s):  
Ismail Eren ◽  
Berna Akgenc
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Study ◽  
Vibrational Properties ◽  
Metal Chalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Transition Metal Chalcogenides ◽  
Dynamical Properties

Based on density functional theory, the structural, electronic and vibrational properties of two-dimensional transition metal chalcogenides M2X3 and their Janus type M4X3Y3, where M = Pd, Co and Ni and X = Se, S and Te, are investigated.

scholarly journals Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

2005 ◽  
Vol 54 (12) ◽  
pp. 5849
Author(s):  
Zhao Xin-Xin ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Cai Jian-Qiu ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Surface Density ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Effect of Transition Metal Dopants on Initial Mass Transport in the Dehydrogenation of NaAlH4: Density Functional Theory Study

2012 ◽  
Vol 117 (1) ◽  
pp. 3-14 ◽  
Author(s):  
Ali Marashdeh ◽  
Jan-Willem I. Versluis ◽  
Álvaro Valdés ◽  
Roar A. Olsen ◽  
Ole Martin Løvvik ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Mass Transport ◽  
Density Functional ◽  
Initial Mass ◽  
Density Functional Theory Study ◽  
Functional Theory
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