An ab initio study of TiS3: a promising electrode material for rechargeable Li and Na ion batteries

First-principles calculations have been used to study the electronic properties of bulk and monolayer TiS3 and its characteristics as an electrode material in rechargeable Li and Na ion batteries.

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Widely tunable band gaps of graphdiyne: an ab initio study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00800f ◽

2014 ◽

Vol 16 (19) ◽

pp. 8935-8939 ◽

Cited By ~ 25

Author(s):

Jahyun Koo ◽

Minwoo Park ◽

Seunghyun Hwang ◽

Bing Huang ◽

Byungryul Jang ◽

...

Keyword(s):

Ab Initio ◽

First Principles ◽

Atomic Layer ◽

Band Gaps ◽

Two Dimensional ◽

First Principles Calculations ◽

Ab Initio Study ◽

Carbon Networks ◽

Hybrid Carbon

Functionalization of graphdiyne, a two-dimensional atomic layer of sp–sp2 hybrid carbon networks, was investigated through first-principles calculations.

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Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations

International Journal of Modern Physics B ◽

10.1142/s0217979218503484 ◽

2018 ◽

Vol 32 (31) ◽

pp. 1850348

Author(s):

Xiao-Qin Feng ◽

Hong-Xia Lu ◽

Jian-Ming Jia ◽

Chang-Shun Wang

Keyword(s):

Magnetic Properties ◽

Boron Nitride ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Electronic And Magnetic Properties ◽

Boron Nitride Nanosheet

Systematic ab initio calculations reveal that the electronic and magnetic properties are modified by superlattices of zigzag and armchair Boron nitride nanosheet (BNNS). Superlattices are constructed by partially hydrogenated B and N atoms of BNNS. The results show that only no more than half N atoms hydrogenated superlattices are antiferromagnetic. The electronic properties of zigzag BN nanosheet superlattices depend on the degree of hydrogenation of N atoms sensitively. As a result, changing the degree of hydrogenation of N atoms results in the transition from semiconductor to metal.

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Pressure Effect on the Structural, Elastic and Electronic Behaviors of Li3Bi: Ab Initio Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.641-642.479 ◽

2013 ◽

Vol 641-642 ◽

pp. 479-482 ◽

Cited By ~ 1

Author(s):

Xiao Xiao Sun

Keyword(s):

Shear Modulus ◽

Ab Initio ◽

Electronic Properties ◽

Young’S Modulus ◽

First Principles ◽

Pressure Effect ◽

Young's Modulus ◽

Lattice Parameters ◽

First Principles Calculations ◽

G Ratio

First principles calculations have been performed to investigate the elastic and electronic behaviors of Li3Bi as a function of pressure from 0 GPa to 100 GPa with a step 10 GPa. Our calculations indicate that the lattice parameters and volume of cubic Li3Bi decrease with the increasing pressure. Cubic Fm-3m structure of Li3Bi is more mechanically stable at pressures of up to 100 GPa. The calculated results of the bulk, shear, Young’s modulus, B/G ratio of Li3Bi as a function of pressure show that Li3Bi has higher bulk, shear modulus and better ductility at 0 GPa than 50 GPa. The analysis of electronic properties reveals that the covalent Bi-Li bonding plays an important role in hardness and incompressibility of Li3Bi.

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