Two-dimensional carbon dioxide with high stability, a negative Poisson's ratio and a huge band gap

2018 ◽  
Vol 20 (31) ◽  
pp. 20615-20621 ◽  
Author(s):  
Shijie Liu ◽  
Hui Du ◽  
Guoling Li ◽  
Liben Li ◽  
Xingqiang Shi ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
High Stability ◽  
Optimization Method ◽  
Two Dimensional ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Space Groups ◽  
2D Crystals

In this work, based on density functional theory and the particle swarm optimization method, we unveil two CO2 2D crystals with space groups of P4̄M2 and Amm2.

scholarly journals The search for the most stable structures of silicon–carbon monolayer compounds

Nanoscale ◽  
2014 ◽  
Vol 6 (20) ◽  
pp. 11685-11691 ◽  
Author(s):  
Pengfei Li ◽  
Rulong Zhou ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Particle Swarm Optimization ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Silicon Carbon ◽  
Density Functional Theory Optimization ◽  
First Time ◽  
Stable Structures

The most stable structures of two-dimensional (2D) silicon–carbon monolayer compounds with different stoichiometric compositions (i.e., Si : C ratio = 2 : 3, 1 : 3 and 1 : 4) are predicted for the first time based on the particle-swarm optimization (PSO) technique combined with density functional theory optimization.

Two-dimensional ferromagnetic iron crystals constrained by graphene edges: a first principles study

RSC Advances ◽  
2014 ◽  
Vol 4 (33) ◽  
pp. 17008-17014 ◽  
Author(s):  
Peng Wang ◽  
Hongtao Wang ◽  
Wei Yang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
First Principles Study ◽  
Ferromagnetic Iron ◽  
2D Crystals

Graphene edges, the thinnest and strongest support, may provide necessary constraint in preventing the collapse of two-dimensional (2D) crystals into 3D clusters, as studied by density functional theory (DFT).

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).

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

2015 ◽  
Vol 17 (7) ◽  
pp. 5000-5005 ◽  
Author(s):  
Eunjeong Yang ◽  
Hyunjun Ji ◽  
Jaehoon Kim ◽  
Heejin Kim ◽  
Yousung Jung
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electrochemical Properties ◽  
Anode Materials ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sodium Batteries

MXenes are predicted to be a family of promising Na anode materials with desirable electrochemical properties using density functional theory.

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