Direct versus Mediated Through-Space Magnetic Interactions: A First Principles, Bottom-Up Reinvestigation of the Magnetism of the Pyridyl-Verdazyl:Hydroquinone Molecular Co-Crystal

2006 ◽  
Vol 12 (15) ◽  
pp. 3995-4005 ◽  
Author(s):  
Joaquim Jornet ◽  
Mercè Deumal ◽  
Jordi Ribas-Ariño ◽  
Michael J. Bearpark ◽  
Michael A. Robb ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interactions ◽  
Bottom Up

Global investigation of potential energy surfaces for the pyrolysis of C1–C3 hydrocarbons: toward the development of detailed kinetic models from first principles

2015 ◽  
Vol 17 (41) ◽  
pp. 27789-27805 ◽  
Author(s):  
Mikhail N. Ryazantsev ◽  
Adeel Jamal ◽  
Satoshi Maeda ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Kinetic Models ◽  
Potential Energy Surfaces ◽  
Computational Investigation ◽  
Bottom Up ◽  
Energy Surfaces

Detailed kinetic models (DKMs) are the most fundamental “bottom-up” approaches to computational investigation of the pyrolysis and oxidation of fuels.

Unusual interfacial magnetic interactions for τ-MnAl with Fe(Co) atomic layers

2019 ◽  
Vol 21 (5) ◽  
pp. 2443-2452 ◽  
Author(s):  
Junwei Tong ◽  
Yuxuan Feng ◽  
Fubo Tian ◽  
Lianqun Zhou ◽  
Gaowu Qin ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interaction ◽  
Magnetic Interactions ◽  
Coupling Mechanism ◽  
First Principles Calculations

The interfacial magnetic interaction and coupling mechanism for τ-MnAl with Fe(Co) atomic layers have been studied using first principles calculations.

Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal

2010 ◽  
Vol 132 (50) ◽  
pp. 17817-17830 ◽  
Author(s):  
Caroline S. Clarke ◽  
Joaquim Jornet-Somoza ◽  
Fernando Mota ◽  
Juan J. Novoa ◽  
Mercè Deumal
Keyword(s):  
First Principles ◽  
Bottom Up

scholarly journals First-principles investigation of competing magnetic interactions in (Mn,Fe)Ru2Sn Heusler solid solutions

2017 ◽  
Vol 96 (16) ◽  
Author(s):  
Elizabeth Decolvenaere ◽  
Michael Gordon ◽  
Ram Seshadri ◽  
Anton Van der Ven
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Magnetic Interactions

Multilayered silicene: the bottom-up approach for a weakly relaxed Si(111) with Dirac surface states

Nanoscale ◽  
2015 ◽  
Vol 7 (38) ◽  
pp. 15880-15885 ◽  
Author(s):  
Huixia Fu ◽  
Lan Chen ◽  
Jian Chen ◽  
Jinglan Qiu ◽  
Zijing Ding ◽  
...  
Keyword(s):  
Scanning Tunneling Microscopy ◽  
First Principles ◽  
Van Der Waals ◽  
Surface States ◽  
Scanning Tunneling ◽  
Diamond Structure ◽  
Tunneling Microscopy ◽  
Bottom Up

Combining first principles investigations and scanning tunneling microscopy, we identify that the presumable van der Waals packed multilayered silicene sheets spontaneously transform into a diamond-structure bulk Si film due to strong interlayer couplings.

Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

2008 ◽  
Vol 58 (11) ◽  
pp. 943-946 ◽  
Author(s):  
Guangqing Pei ◽  
Changtai Xia ◽  
Yongjun Dong ◽  
Bo Wu ◽  
Tao Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Mn Doped
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