Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces

2017 ◽  
Vol 412 ◽  
pp. 417-423 ◽  
Author(s):  
Rui Zhu ◽  
Qing Zhao ◽  
Jun Xu ◽  
Banggui Liu ◽  
Yamin Leprince-Wang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermodynamic Study ◽  
Two Dimensional ◽  
Polar Surfaces

Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study

2021 ◽  
pp. 149463
Author(s):  
Bing Lv Calculation ◽  
Xiaona Hu ◽  
Ning Wang ◽  
Jia Song ◽  
Xuefei Liu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Transport Property ◽  
Thermal Transport ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Thermal Transport Property

ChemInform Abstract: High-Throughput ab initio Screening for Two-Dimensional Electride Materials.

ChemInform ◽  
2014 ◽  
Vol 45 (48) ◽  
pp. no-no
Author(s):  
Tomofumi Tada ◽  
Seiji Takemoto ◽  
Satoru Matsuishi ◽  
Hideo Hosono
Keyword(s):  
Ab Initio ◽  
High Throughput ◽  
Two Dimensional

One- and two-dimensional carbon nanostructures based on unfolded buckyballs: An ab initio investigation of their electronic properties

2017 ◽  
Vol 95 (19) ◽  
Author(s):  
Francisco Iago Lira Passos ◽  
José Gadelha da Silva Filho ◽  
Aldilene Saraiva-Souza ◽  
Antônio Gomes Souza Filho ◽  
Vincent Meunier ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Carbon Nanostructures ◽  
Two Dimensional

First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment

2018 ◽  
Vol 20 (45) ◽  
pp. 28832-28839 ◽  
Author(s):  
Ya-Ru Yin ◽  
Cui-Lan Ren ◽  
Han Han ◽  
Jian-Xing Dai ◽  
Hao Wang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Early Stage ◽  
Thermodynamic Study ◽  
Thermodynamic Method ◽  
Alloy Surface ◽  
First Principle ◽  
Fluoride Salt ◽  
Nicr Alloy ◽  
Morphology Change

The atomic morphology change in the NiCr alloy surface induced by fluorine-chemisorption was investigated by the ab initio atomistic thermodynamic method to elucidate early-stage corrosion processes of nickel-based alloys in strong oxidizing environment.

Electronic, optical and thermoelectric properties of novel two-dimensional SbXY (X=Se, Te; Y=Br, I) family: ab initio perspective

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
M. Faraji ◽  
Mohamed Fadlallah ◽  
Hoat Do Minh ◽  
Hamad R. Jappor ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermoelectric Properties ◽  
Atomic Structure ◽  
Two Dimensional ◽  
Recent Developments

Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X= Br, Cl) structures [Debarati Hajra et al., ACS Nano 14, 15626 (2020)] have led to exploring the atomic structure,...

Ab-initio study on the two-dimensional anisotropic monolayers ScXY (X =S, Se; Y = Cl, Br) for the photocatalytic water splitting applications with high carrier mobilities

2022 ◽  
Author(s):  
Fei-Yang Xu ◽  
Yu Zhou ◽  
tian zhang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Water Splitting ◽  
Hierarchical Structures ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Photocatalytic Water Splitting ◽  
High Carrier

Metal oxyhalides have been broadly studied recently due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S, Se; Y =...

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

2019 ◽  
Vol 21 (33) ◽  
pp. 18328-18337 ◽  
Author(s):  
Nabil Khossossi ◽  
Amitava Banerjee ◽  
Younes Benhouria ◽  
Ismail Essaoudi ◽  
Abdelmajid Ainane ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Anode Material ◽  
Metal Ion ◽  
Superior Performance ◽  
Two Dimensional ◽  
Ab Initio Study ◽  
Alkali Metal Ion ◽  
Key Steps ◽  
Selection Of

The selection of a suitable two dimensional anode material is one of the key steps in the development of alkali metal ion batteries to achieve superior performance with an ultrahigh rate of charging/discharging capability.

Searching for electronically two dimensional metals in high-throughput ab initio databases

2020 ◽  
Vol 182 ◽  
pp. 109747
Author(s):  
Matías Núñez ◽  
Ruben Weht ◽  
Manuel Núñez-Regueiro
Keyword(s):  
Ab Initio ◽  
High Throughput ◽  
Two Dimensional
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