atomistic calculation
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scholarly journals First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B

2021 ◽  
Vol 130 (2) ◽  
pp. 023901
Author(s):  
Ramón Cuadrado ◽  
Richard F. L. Evans ◽  
Tetsuya Shoji ◽  
Masao Yano ◽  
Akira Kato ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
First Principles ◽  
Atomistic Calculation

Hydrogen retention behavior of primary precipitates in F82H steel: Atomistic calculation based on the density functional theory

2020 ◽  
Vol 159 ◽  
pp. 111788
Author(s):  
Yoshiyuki Watanabe ◽  
Hirotomo Iwakiri ◽  
Norihiko Murayoshi ◽  
Daiji Kato ◽  
Koichi Sato ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Retention Behavior ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Hydrogen Retention ◽  
Atomistic Calculation

scholarly journals Linear scaling approach for atomistic calculation of excitonic properties of 10-million-atom nanostructures

2016 ◽  
Vol 94 (4) ◽  
Author(s):  
Piotr T. Różański ◽  
Michał Zieliński
Keyword(s):  
Linear Scaling ◽  
Atomistic Calculation ◽  
Excitonic Properties

scholarly journals Robust atomistic calculation of dislocation line tension

2015 ◽  
Vol 23 (8) ◽  
pp. 085008 ◽  
Author(s):  
B A Szajewski ◽  
F Pavia ◽  
W A Curtin
Keyword(s):  
Dislocation Line ◽  
Line Tension ◽  
Atomistic Calculation

scholarly journals Hydrogen Behavior in Primary Precipitate of F82H Steel: Atomistic Calculation Based on the Density Functional Theory

2015 ◽  
Vol 10 (0) ◽  
pp. 1205086-1205086
Author(s):  
Yoshiyuki WATANABE ◽  
Hirotomo IWAKIRI ◽  
Norihiko MURAYOSHI ◽  
Daiji KATO ◽  
Hiroyasu TANIGAWA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Primary Precipitate ◽  
Atomistic Calculation

scholarly journals Atomistic calculation of the thickness and temperature dependence of exchange coupling through a dilute magnetic oxide

2014 ◽  
Vol 47 (50) ◽  
pp. 502001 ◽  
Author(s):  
R F L Evans ◽  
Q Coopman ◽  
S Devos ◽  
W J Fan ◽  
O Hovorka ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Exchange Coupling ◽  
Magnetic Oxide ◽  
Atomistic Calculation ◽  
Dilute Magnetic Oxide

scholarly journals Atomistic calculation of the thermoelectric properties of Si nanowires

2014 ◽  
Vol 90 (4) ◽  
Author(s):  
I. Bejenari ◽  
P. Kratzer
Keyword(s):  
Thermoelectric Properties ◽  
Si Nanowires ◽  
Atomistic Calculation
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