scholarly journals Oxygen chemistry on transition metals : first principles DFT and Monte Carlo studies.

2012 ◽  
Author(s):  
Matthew P. Morabito ◽  
Suljo Linic
Keyword(s):  
Monte Carlo ◽  
Transition Metals ◽  
First Principles ◽  
Monte Carlo Studies

scholarly journals Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies

2015 ◽  
Vol 33 ◽  
pp. 02001 ◽  
Author(s):  
Peter Entel ◽  
Markus E. Gruner ◽  
Masako Ogura ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Magnetic Intermetallics ◽  
Monte Carlo Studies

scholarly journals First-principles and Monte Carlo studies of C-doped Ni45Co5Mn37In13Heusler alloys

2015 ◽  
Vol 33 ◽  
pp. 05004
Author(s):  
Vladimir Sokolovskiy ◽  
Vasiliy Buchelnikov ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Monte Carlo Studies

Diamond CVD Growth Mechanisms and Reaction Rates From First-Principles

2000 ◽  
Vol 616 ◽  
Author(s):  
I.I Oleinik ◽  
D.G. Pettifor ◽  
A.P. Sutton ◽  
C.C. Battaile ◽  
D.J. Srolovitz ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Experimental Studies ◽  
Cvd Diamond ◽  
Reaction Rates ◽  
Diamond Growth ◽  
Growth Mechanisms ◽  
Monte Carlo Studies ◽  
Cvd Growth

AbstractCVD diamond is an enabling material for diverse applications. In recent years, multiscale modelling of CVD growth in conjunction with experimental studies of the deposition processes has made a substantial progress towards our understanding of the fundamental growth chemistry and material quality. Macroscopic gas phase simulations of the CVD reactor, the mesoscale kinetic Monte-Carlo (KMC) modelling of the crystal growth and nanoscale modelling of the surface chemistry are three main legs in the multiscale hierarchy. In the framework of this methodology we have performed first-principles quantum mechanical calculations of bonding and reaction kinetics of the elementary growth processes and provided critical input in the form of atomistic growth mechanisms and reaction rates for the mesoscale KMC modelling of CVD diamond growth. A key success was achieved by combining first-principles and Monte Carlo studies to elucidate (100) growth mechanisms that have perplexed the diamond growth community for many years.

First-principles and Monte Carlo studies on the magnetic stability of half-metallic zinc-blende CaC and similar compounds

2015 ◽  
Vol 378 ◽  
pp. 469-477 ◽  
Author(s):  
Shengjie Dong ◽  
Hang-Chen Ding ◽  
Baozeng Zhou ◽  
Chun-Gang Duan ◽  
Ping Wu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Metallic Zinc ◽  
Half Metallic ◽  
Zinc Blende ◽  
Monte Carlo Studies ◽  
Magnetic Stability

First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion

2020 ◽  
Vol 153 (22) ◽  
pp. 224305
Author(s):  
Shumpei Ito ◽  
Daisuke Yoshida ◽  
Yukiumi Kita ◽  
Masanori Tachikawa
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Quantum Monte Carlo ◽  
Monte Carlo Studies
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