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First Principles ◽  
Activation Enthalpy ◽  
Screw Dislocations ◽  
Kink Pair

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
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Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
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Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

Semiconducting antiferromagnetism in MgH 2 doped with 3 d transition metals: A first-principles view

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pp. 799-805 ◽  
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Shengjie Dong ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
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scholarly journals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2010 ◽  
Vol 200 (3) ◽  
pp. 032030 ◽  
Author(s):  
Y Kakehashi ◽  
T Tamashiro ◽  
M A R Patoary ◽  
T Nakamura
Keyword(s):  
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First Principles ◽  
Finite Temperature

Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

2018 ◽  
Vol 439 ◽  
pp. 1158-1162 ◽  
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X.B. Yuan ◽  
Y.L. Tian ◽  
X.W. Zhao ◽  
W.W. Yue ◽  
G.C. Hu ◽  
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Keyword(s):  
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Spin Polarization ◽  
First Principles ◽  
First Principles Calculations
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