scholarly journals A first principles study of p-type defects in LaCrO3

2017 ◽  
Vol 19 (34) ◽  
pp. 22870-22876 ◽  
Author(s):  
Samira Dabaghmanesh ◽  
Nasrin Sarmadian ◽  
Erik C. Neyts ◽  
Bart Partoens
Keyword(s):  
Structural Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
P Type ◽  
Electronic And Structural Properties

The electronic and structural properties of various point defects in LaCrO3 have been investigated using first principles calculations.

A First-Principles Study of the Electronic and Structural Properties of γ-TaON.

ChemInform ◽  
2007 ◽  
Vol 38 (27) ◽  
Author(s):  
Holger Wolff ◽  
Thomas Bredow ◽  
Martin Lerch ◽  
Heikko Schilling ◽  
Elisabeth Irran ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

A First-Principles Study of the Electronic and Structural Properties of γ-TaON

2007 ◽  
Vol 111 (14) ◽  
pp. 2745-2749 ◽  
Author(s):  
Holger Wolff ◽  
Thomas Bredow ◽  
Martin Lerch ◽  
Heikko Schilling ◽  
Elisabeth Irran ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

First-principles study of the electronic and structural properties of (CdTe)n/(ZnTe)n superlattices

2014 ◽  
Vol 75 ◽  
pp. 818-830 ◽  
Author(s):  
M. Boucharef ◽  
S. Benalia ◽  
D. Rached ◽  
M. Merabet ◽  
L. Djoudi ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

DEFECT PHYSICS AND INTRINSIC p-TYPE CONDUCTIVITY IN TOPOLOGICAL INSULATOR AuTlS2

2014 ◽  
Vol 28 (02) ◽  
pp. 1450008 ◽  
Author(s):  
JIAN-MIN ZHANG ◽  
WANGXIANG FENG ◽  
PEI YANG ◽  
LIJIE SHI ◽  
YING ZHANG
Keyword(s):  
Point Defects ◽  
Topological Insulator ◽  
First Principles ◽  
Optimal Growth ◽  
Growth Conditions ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Native Point Defects ◽  
P Type ◽  
Optimal Growth Condition

Using first-principles calculations, we systematically investigate the defect physics in topological insulator AuTlS 2. An optimal growth condition is explicitly proposed to guide for the experimental synthesis. The stabilities of various native point defects under different growth conditions and different carrier environments are studied in detail. We show that the p-type conductivity is strongly preferred in AuTlS 2, and the band gap can be engineered by the control of intrinsic defects. Our results demonstrate that AuTlS 2 is an ideal p-type topological insulator which can be easily integrated with traditional semiconductor.

A First-Principles Study on the Electronic and Structural Properties of Halogen-Substituted Graphene

2017 ◽  
Vol 77 (11) ◽  
pp. 607-620 ◽  
Author(s):  
Reynaldo Marcelino Geronia ◽  
Ace Christian Serraon ◽  
Allan Abraham Bustria Padama ◽  
Joey Duran Ocon
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties
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