First Principle Calculation Based Investigation on the Two-Dimensional Sandwiched Tri-Layer van der Waals Heterostructures of MoSe2 and SnS2

2020 ◽  
pp. 40-47
Author(s):  
Debapriya Som ◽  
Ankita Paul ◽  
Tanu ◽  
Arnab Mukhopadhyay ◽  
Neha Thakur ◽  
...  
Keyword(s):  
Van Der Waals ◽  
First Principle ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
Principle Calculation ◽  
First Principle Calculation

scholarly journals First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

2020 ◽  
Vol 213 ◽  
pp. 01023
Author(s):  
Kaihao Geng ◽  
Haining Cao ◽  
Meng-Chang Lin
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Structural Features ◽  
Atomic Scale ◽  
First Principle ◽  
Functional Theory ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Aluminium Ion ◽  
Scale Structures

There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.

Enhanced ferromagnetic properties of Cu doped two-dimensional GaN monolayer

2015 ◽  
Vol 26 (01) ◽  
pp. 1550009 ◽  
Author(s):  
Fayyaz Hussain ◽  
Y. Q. Cai ◽  
M. Junaid Iqbal Khan ◽  
Muhammad Imran ◽  
Muhammad Rashid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Coupling ◽  
First Principle ◽  
Two Dimensional ◽  
Functional Theory ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Cu Dopant

We demonstrate enhanced ferromagnetism in copper doped two-dimensional GaN monolayer ( GaN -ML). Our first principle calculation based on density functional theory predicted that nonmagnetic Cu -dopant with concentration of 6.25% to be ferromagnetic (FM) in 2D GaN layer which carries a magnetic moment of 2.0 μB per Cu atom and it is found to be long range magnetic coupling among the Cu -dopant. The Cu-dopant in 2D GaN -ML which can be explained in terms of p-d hybridization at Curie temperature and this dopant prefer the FM behavior in 2D GaN layer. Hence Cu doped 2D GaN layer shows strong magnetic properties so that it is a promising material in the field of spintronics.

Two-Dimensional Titania: Structures and Properties Predicted by First Principle Calculation

2018 ◽  
Vol 122 (40) ◽  
pp. 22911-22919 ◽  
Author(s):  
Liang Wang ◽  
Dongshan Wei ◽  
Shuai Kang ◽  
Xiong Xie ◽  
Yuping Shi ◽  
...  
Keyword(s):  
First Principle ◽  
Two Dimensional ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Structures And Properties

Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

2021 ◽  
Vol 23 (10) ◽  
pp. 6171-6181
Author(s):  
Yaoqi Gao ◽  
Baozeng Zhou ◽  
Xiaocha Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

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