scholarly journals A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI3

2021 ◽  
Author(s):  
Daniel Staros ◽  
Guoxiang Hu ◽  
Juha Tiihonen ◽  
Ravindra Nanguneri ◽  
Jaron T. Krogel ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Phonon Properties

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

scholarly journals First-principles study on the mechanics, optical, and phonon properties of carbon chains

2018 ◽  
Vol 27 (11) ◽  
pp. 117101
Author(s):  
Jin-Ping Li ◽  
Song-He Meng ◽  
Han-Tao Lu ◽  
Takami Tohyama
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Carbon Chains ◽  
Phonon Properties

First principles study of confinement effects for oxygen vacancies in BaZrO3 (001) ultra-thin films

2016 ◽  
Vol 18 (15) ◽  
pp. 9902-9908 ◽  
Author(s):  
Marco Arrigoni ◽  
Tor S. Bjørheim ◽  
Eugene Kotomin ◽  
Joachim Maier
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Confinement Effects ◽  
First Principles Study ◽  
Atomic And Electronic Structure ◽  
Phonon Properties

In this contribution, we study possible confinement effects on the atomic and electronic structure, and phonon properties of neutral and fully charged oxygen vacancies in BaZrO3 (001) ultra-thin films.

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