Two-dimensional ferroelasticity and negative Poisson’s ratios in monolayer YbX (X=S, Se, Te)

2021 ◽  
Author(s):  
Qingwen Lan ◽  
Changpeng Chen
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Two-dimensional ferroelastic materials and two-dimensional materials with negative Poisson’s ratios have attracted great interest. Here, using first-principles calculations, we reveal the materials—monolayer YbX (X=S, Se, Te) that harbors both ferroelasticity...

scholarly journals Negative Poisson’s ratios in few-layer orthorhombic arsenic: First-principles calculations

2015 ◽  
Vol 8 (4) ◽  
pp. 041801 ◽  
Author(s):  
Jianwei Han ◽  
Jiafeng Xie ◽  
Zhiya Zhang ◽  
Dezheng Yang ◽  
Mingsu Si ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Hydrophobic and antioxidant effects in In, Sn, and Sb based two dimensional materials

2016 ◽  
Vol 45 (8) ◽  
pp. 3244-3246 ◽  
Author(s):  
Keisuke Takahashi ◽  
Lauren Takahashi
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Antioxidant Effects

Hydrophobic and antioxidant effects of two dimensional materials Sn, SnSb, InSb, and InSn are investigated with the implementation of first principles calculations.

scholarly journals Chemical stability of hydrogen boride nanosheets in water

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Kurt Irvin M. Rojas ◽  
Nguyen Thanh Cuong ◽  
Hiroaki Nishino ◽  
Ryota Ishibiki ◽  
Shin-ichi Ito ◽  
...  
Keyword(s):  
Chemical Stability ◽  
First Principles ◽  
Electronic Devices ◽  
Proton Exchange ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boron Hydride ◽  
Two Dimensional Materials ◽  
Bond Network ◽  
Catalytic Applications

AbstractBoron-based two-dimensional materials are of interest for use in electronic devices and catalytic applications, for which it is important that they are chemically stable. Here, we explore the chemical stability of hydrogen boride nanosheets in water. Experiments reveal that mixing hydrogen boride and water produces negligible amounts of hydrogen, suggesting that hydrolysis does not occur and that hydrogen boride is stable in water, which is in contrast to most boron hydride materials. First-principles calculations reveal that the sheets interact weakly with water even in the presence of defects and that negatively charged boron prevents the onset of hydrolysis. We conclude that the charge state of boron and the covalent boron-boron bond network are responsible for the chemical and structural stability. On the other hand, we found that proton exchange with hydrogen boride nanosheets does occur in water, indicating that they become acidic in the presence of water.

Poisson’s ratio in the all-inorganic perovskite monolayers

2020 ◽  
pp. 2150002
Author(s):  
Kaijun Liu ◽  
Weihao Zeng ◽  
Danyang Liu ◽  
Ruge Quhe
Keyword(s):  
Bond Length ◽  
First Principles ◽  
Poisson’S Ratio ◽  
Rotation Angle ◽  
Bond Angle ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Plane Anisotropy ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Poisson’s ratios of two-dimensional (2D) all-inorganic perovskites Cs2PbX4 (X = Cl, Br, I) have been calculated by the first-principles calculations. The contribution of each geometric parameter (bond length [Formula: see text], bond angle [Formula: see text], rotation angle [Formula: see text], and tilt angle [Formula: see text]) to Poisson’s ratio is obtained analytically. Through a comprehensive analysis of the geometric deformations of the perovskite under the uniaxial strain, we find that Poisson’s ratios of the perovskites are sensitive to the change of the bond length [Formula: see text] and the bond angle [Formula: see text]. In addition, the value of the bond angle [Formula: see text] in the strain-free structure mainly determines the high in-plane anisotropy of Poisson’s ratios in Cs2PbX4.

Ferromagnetism Switched by Hydrogenation in Layered MoS2

2013 ◽  
Vol 744 ◽  
pp. 345-348 ◽  
Author(s):  
Er Jun Kan ◽  
Ming Li
Keyword(s):  
First Principles ◽  
Spin Structure ◽  
Two Dimensional ◽  
Exchange Splitting ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Ferromagnetic Character ◽  
Strong Exchange ◽  
Magnetic States ◽  
Layered Mos2

Ordered spin structure in two-dimensional materials is critical to the use of such materials in spintronics. Here, based on first-principles calculations, we demonstrated the existence of magnetic homogeneity in integrated two-dimensional structures. Our calculations show that hydrogenated MoS2 can be magnetized with a ferromagnetic character. The doped electrons in 4d orbitals of Mo atoms through hydrogenation lead to strong exchange splitting, which is the mechanism behind the transition of magnetic states. Given the recent progress in chemical control of two-dimensional materials, our results open a new way to produce two-dimensional spintronics.

Sign in / Sign up

Export Citation Format

Share Document