Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations

2013 ◽  
Vol 96 (10) ◽  
pp. 3304-3311 ◽  
Author(s):  
Bin Liu ◽  
Jiemin Wang ◽  
Fangzhi Li ◽  
Luchao Sun ◽  
Jingyang Wang ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Native Point Defects

scholarly journals Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

2014 ◽  
Vol 16 (40) ◽  
pp. 22299-22308 ◽  
Author(s):  
J. Bekaert ◽  
R. Saniz ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Charge Carrier ◽  
Point Defects ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Type Conductivity ◽  
Native Point Defects ◽  
Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

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.

Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations

2014 ◽  
Vol 97 (12) ◽  
pp. 4024-4030 ◽  
Author(s):  
Yanhui Zhang ◽  
Jiemin Wang ◽  
Bin Liu ◽  
Jingyang Wang ◽  
Haibin Zhang
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Native Point Defects

Optoelectronic properties and color chemistry of native point defects in Al:ZnO transparent conductive oxide

2015 ◽  
Vol 3 (32) ◽  
pp. 8419-8424 ◽  
Author(s):  
Alessandra Catellani ◽  
Alice Ruini ◽  
Arrigo Calzolari
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Transparent Conductive Oxide ◽  
Optoelectronic Properties ◽  
First Principles Calculations ◽  
Native Defects ◽  
Native Point Defects ◽  
Conductive Oxide

The effects of native defects (e.g. VO, VZn, H) on the TCO properties and color of an Al:ZnO (AZO) material are investigated using first principles calculations.

First-principles calculations to identify key native point defects in Sr4Al14O25

2022 ◽  
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Bruno Viana ◽  
Mathieu Allix ◽  
Stéphane Jobic
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
First Principles ◽  
Defect Formation ◽  
Computational Study ◽  
Host Lattice ◽  
First Principles Calculations ◽  
Native Point Defects ◽  
Formation Enthalpies ◽  
First Time

This article reports for the first time an in-depth ab initio computational study on intrinsic point defects in Sr4Al14O25 that serves as host lattice for numerous phosphors. Defect Formation Enthalpies...

scholarly journals First Principles Calculations of Defects in Unstable Crystals: Austenitic Iron

2011 ◽  
Vol 1363 ◽  
Author(s):  
G.J. Ackland ◽  
T.P.C. Klaver ◽  
D.J. Hepburn
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Defect Formation ◽  
Single Layer ◽  
Temperature Limit ◽  
Reference State ◽  
First Principles Calculations ◽  
General Picture ◽  
Bcc Iron ◽  
Defect Energies

ABSTRACTFirst principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculations are done at zero Kelvin, with the assumption that finite temperature effects on defect energies and barriers are small. In some materials, however, the stable crystal structure of interest is mechanically unstable at 0K. In such cases, alternate approaches are needed. Here we present results of first principles calculations of austenitic iron using the VASP code. We determine an appropriate reference state for collinear magnetism to be the antiferromagnetic (001) double-layer (AFM-d) which is both stable and lower in energy than other possible models for the low temperature limit of paramagnetic fcc iron. Another plausible reference state is the antiferromagnetic (001) single layer (AFM-1). We then consider the energetics of dissolving typical alloying impurities (Ni, Cr) in the materials, and their interaction with point defects typical of the irradiated environment. We show that the calculated defect formation energies have fairly high dependence on the reference state chosen: in some cases this is due to instability of the reference state, a problem which does not seem to apply to AFM-d and AFM-1. Furthermore, there is a correlation between local free volume magnetism and energetics. Despite this, a general picture emerge that point defects in austenitic iron have geometries similar to those in simpler, non-magnetic, thermodynamically stable FCC metals. The defect energies are similar to those in BCC iron. The effect of substitutional Ni and Cr on defect properties is weak, rarely more than tenths of eV, so it is unlikely that small amounts of Ni and Cr will have a significant effect on the radiation damage in austenitic iron at high temperatures.

scholarly journals Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

2017 ◽  
Vol 7 ◽  
pp. 3209-3215 ◽  
Author(s):  
Soleyman Majidi ◽  
Amine Achour ◽  
D.P. Rai ◽  
Payman Nayebi ◽  
Shahram Solaymani ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Density

scholarly journals First-principles study of native point defects in Bi2Se3

AIP Advances ◽  
2013 ◽  
Vol 3 (5) ◽  
pp. 052105 ◽  
Author(s):  
L. Xue ◽  
P. Zhou ◽  
C. X. Zhang ◽  
C. Y. He ◽  
G. L. Hao ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study
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