Pressure-induced phase transition of BiOF: novel two-dimensional layered structures

2015 ◽  
Vol 17 (6) ◽  
pp. 4434-4440 ◽  
Author(s):  
Dawei Zhou ◽  
Chunying Pu ◽  
Chaozheng He ◽  
Feiwu Zhang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Layered Structures ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

The structure evolutions of BiOF under pressure are directly illustrated in our work by means of first principle calculations.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

scholarly journals Strain-Tuned Nodal Ring in Two-Dimensional Zn3C6S6 Monolayers

2020 ◽  
Vol 2020 ◽  
pp. 1-6
Author(s):  
Jia-Qi Zong ◽  
Wei-Xiao Ji ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Compressive Strain ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Potential Applications ◽  
Electron Orbit ◽  
Density Map ◽  
The Stability ◽  
Partial Charge Density ◽  
Ring Material

The nodal ring material has recently attracted wide attention due to its singular properties and potential applications in spintronics. Here, two-dimensional Zn3C6S6 is calculated and discussed by using first-principle calculations. We found that two-dimensional Zn3C6S6 can generate a nodal ring at 10% compressive strain, and the existence of the ring is proved by a partial charge density map. And as the compressive strain increases, the nodal ring does not disappear. At the same time, the stability of the electron-orbit coupling to the nodal ring is applied. Our findings indicate that the two-dimensional Zn3C6S6 is promising in new electronic and spintronic applications.

Intrinsic carrier mobility of germanene is larger than graphene's: first-principle calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (41) ◽  
pp. 21216-21220 ◽  
Author(s):  
Xue-Sheng Ye ◽  
Zhi-Gang Shao ◽  
Hongbo Zhao ◽  
Lei Yang ◽  
Cang-Long Wang
Keyword(s):  
Carrier Mobility ◽  
Group Iv ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

Shown here is the intrinsic carrier mobility (ICM) of germanene, a group-IV graphene-like two-dimensional buckled nanosheet.

scholarly journals Graphene-like monolayer monoxides and monochlorides

2019 ◽  
Vol 116 (35) ◽  
pp. 17213-17218 ◽  
Author(s):  
Bingcheng Luo ◽  
Yuan Yao ◽  
Enke Tian ◽  
Hongzhou Song ◽  
Xiaohui Wang ◽  
...  
Keyword(s):  
Cadmium Selenide ◽  
Phonon Dispersion ◽  
First Principle ◽  
Two Dimensional ◽  
Imaginary Frequency ◽  
Scandium Nitride ◽  
First Principle Calculations ◽  
Electronic Delocalization ◽  
Two Dimensional Materials ◽  
High Dynamic

Two-dimensional monolayer materials, with thicknesses of up to several atoms, can be obtained from almost every layer-structured material. It is believed that the catalogs of known 2D materials are almost complete, with fewer new graphene-like materials being discovered. Here, we report 2D graphene-like monolayers from monoxides such as BeO, MgO, CaO, SrO, BaO, and rock-salt structured monochlorides such as LiCl, and NaCl using first-principle calculations. Two-dimensional materials containing d-orbital atoms such as HfO, CdO, and AgCl are predicted. Adopting the same strategy, 2D graphene-like monolayers from mononitrides such as scandium nitride (ScN) and monoselenides such as cadmium selenide (CdSe) are discovered. Stress engineering is found to help stabilize 2D monolayers, through canceling the imaginary frequency of phonon dispersion relation. These 2D monolayers show high dynamic, thermal, kinetic, and mechanic stabilities due to atomic hybridization, and electronic delocalization.

scholarly journals Prediction of low energy phase transition in metal doped MoTe 2 from first principle calculations

2019 ◽  
Vol 125 (20) ◽  
pp. 204303
Author(s):  
Abhinav Kumar ◽  
Alejandro Strachan ◽  
Nicolas Onofrio
Keyword(s):  
Phase Transition ◽  
Low Energy ◽  
First Principle ◽  
First Principle Calculations ◽  
Metal Doped

The optical properties and carrier mobility in monolayer MH$_3$(M = Co, Rh and Ir)

2021 ◽  
Author(s):  
Yang Yang ◽  
Jimin Shang ◽  
Zijiong Li ◽  
Hong Yan Lu ◽  
Yandong Ma
Keyword(s):  
Optical Properties ◽  
Transition Metal ◽  
Electronic Structures ◽  
Carrier Mobility ◽  
Phonon Dispersion ◽  
Metal Hydrides ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Transition Metal Hydrides

A new serial of two-dimensional transition metal hydrides MH$_3$ (M = Co, Rh, Ir) is investigated by first principle calculations. Electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are...

Phase transition and elastic constants of CaO from first-principle calculations

2007 ◽  
Vol 392 (1-2) ◽  
pp. 229-232 ◽  
Author(s):  
Ye Deng ◽  
Ou-He Jia ◽  
Xiang-Rong Chen ◽  
Jun Zhu
Keyword(s):  
Phase Transition ◽  
Elastic Constants ◽  
First Principle ◽  
First Principle Calculations

First Principle Study of the optical and thermoelectric properties of tetragonal-silicene

2021 ◽  
Author(s):  
Niladri S Mondal ◽  
Subhadip Nath ◽  
Debnarayan Jana ◽  
Nanda Kumar Ghosh
Keyword(s):  
Thermoelectric Properties ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

We report the optical and thermoelectric properties of the two-dimensional Dirac material T-Silicene (TS) sheet and nanoribbons (NRs) by first-principle calculations. Both the optical and thermoelectric properties of TS can...

Sign in / Sign up

Export Citation Format

Share Document