scholarly journals Atomic configurations and energetics of vacancies in hexagonal boron nitride: First-principles total-energy calculations

2009 ◽  
Vol 80 (16) ◽  
Author(s):  
Susumu Okada
Keyword(s):  
Boron Nitride ◽  
Total Energy ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Energy Calculations

scholarly journals First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

2021 ◽  
Vol 125 (6) ◽  
pp. 1325-1335 ◽  
Author(s):  
Cesar Jara ◽  
Tomáš Rauch ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Ariel Norambuena ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Carbon Clusters ◽  
Single Photon Emitters

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene

First-principles study on the heterostructure of twisted graphene/hexagonal boron nitride/graphene sandwich structure

2021 ◽  
Author(s):  
Yiheng Chen ◽  
Wen-Ti Guo ◽  
Zi-si Chen ◽  
Suyun Wang ◽  
Jian-Min Zhang
Keyword(s):  
Phase Transition ◽  
Boron Nitride ◽  
Charge Density ◽  
First Principles ◽  
Sandwich Structure ◽  
Hexagonal Boron Nitride ◽  
Mulliken Population ◽  
Metal Insulator ◽  
Insulator Phase Transition ◽  
Twisted Graphene

Abstract In recent years, the discovery of "magic angle" graphene has given new inspiration to the formation of heterojunctions. Similarly, the use of hexagonal boron nitride, known as white graphene, as a substrate for graphene devices has more aroused great interest in the graphene/hexagonal boron nitride (G/hBN) heterostructure system. Based on the first principles method of density functional theory, the band structure, density of states, Mulliken population, and differential charge density of a tightly packed model of twisted graphene/hexagonal boron nitride/graphene (G/hBN/G) sandwich structure have been studied. Through the establishment of heterostructure models TBG inserting hBN with different twisted angles, it was found that the band gap, Mulliken population, and charge density, exhibited specific evolution regulars with the rotation angle of the upper graphene, showing novel electronic properties and realizing metal-insulator phase transition. We find that the particular value of the twist angle at which the metal-insulator phase transition occurs and propose a rotational regulation mechanism with angular periodicity. Our results have guiding significance for the practical application of heterojunction electronic devices.

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

Moiré superstructures of silicene on hexagonal boron nitride: A first-principles study

2013 ◽  
Vol 377 (38) ◽  
pp. 2628-2632 ◽  
Author(s):  
Linyang Li ◽  
Xiaopeng Wang ◽  
Xiaoyang Zhao ◽  
Mingwen Zhao
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document