scholarly journals High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Kamal Choudhary ◽  
Irina Kalish ◽  
Ryan Beams ◽  
Francesca Tavazza
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Two Dimensional Materials ◽  
Identification And Characterization

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

Magnetic i-MXenes: a new class of multifunctional two-dimensional materials

Nanoscale ◽  
2020 ◽  
Vol 12 (10) ◽  
pp. 5995-6001 ◽  
Author(s):  
Qiang Gao ◽  
Hongbin Zhang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Class ◽  
Two Dimensional Materials

Based on density functional theory calculations, we investigated two-dimensional in-plane ordered MXenes (i-MXenes), focusing particularly on their magnetic properties.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

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