Asymmetric-dimer reconstruction and semiconducting properties of Mg2Si(100) surfaces: Prediction from meta-GGA and hybrid functional study

2019 ◽  
Vol 98 ◽  
pp. 106030 ◽  
Author(s):  
Manish K. Niranjan ◽  
Ramesh Mamindla
Keyword(s):  
Functional Study ◽  
Hybrid Functional ◽  
Semiconducting Properties ◽  
Asymmetric Dimer

Concentration of point defects in wurtzite AlN: A hybrid functional study

2012 ◽  
Vol 98 (3) ◽  
pp. 36003 ◽  
Author(s):  
Leonardo Silvestri ◽  
Kerry Dunn ◽  
Steven Prawer ◽  
François Ladouceur
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional

scholarly journals Hybrid functional study of proper and improper multiferroics

2010 ◽  
Vol 12 (20) ◽  
pp. 5405 ◽  
Author(s):  
A. Stroppa ◽  
S. Picozzi
Keyword(s):  
Functional Study ◽  
Hybrid Functional

Native point defects inLaAlO3: A hybrid functional study

2013 ◽  
Vol 88 (21) ◽  
Author(s):  
Minseok Choi ◽  
Anderson Janotti ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional ◽  
Native Point Defects

Oxygen defects in GaAs: A hybrid functional study

2016 ◽  
Vol 93 (12) ◽  
Author(s):  
Davide Colleoni ◽  
Alfredo Pasquarello
Keyword(s):  
Functional Study ◽  
Hybrid Functional ◽  
Oxygen Defects

Oxygen defects in amorphous Al2O3: A hybrid functional study

2016 ◽  
Vol 109 (6) ◽  
pp. 062903 ◽  
Author(s):  
Zhendong Guo ◽  
Francesco Ambrosio ◽  
Alfredo Pasquarello
Keyword(s):  
Functional Study ◽  
Hybrid Functional ◽  
Oxygen Defects ◽  
Amorphous Al2o3

STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINCBLENDE AlInN ALLOY: A HYBRID DENSITY FUNCTIONAL STUDY

2012 ◽  
Vol 26 (19) ◽  
pp. 1250120 ◽  
Author(s):  
FEI WANG ◽  
PENGFEI YUAN ◽  
YUCANG WANG ◽  
SANJUN WANG ◽  
QIANG SUN ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Optoelectronic Device ◽  
Binary Compound ◽  
Functional Study ◽  
Bandgap Energy ◽  
Hybrid Functional ◽  
Density Functional Study ◽  
Screening Parameter ◽  
Hybrid Density Functional

Conventional local and semilocal density functionals cannot predict correct bandgap energy for semiconductors especially the indium compounds. By employing the density functional theory calculations with a hybrid functional, we studied the bandgap energy and structure properties of AlN and InN compounds as well as their ternary AlInN alloys. We showed that by adjusting the screening parameter in the hybrid functional, the bandgaps calculated are in good agreement with the experimental data. A 2.54 eV natural valence band offset between AlN and InN is found with the hybrid density functional study. Furthermore, we studied the bandgap and band bowing parameter for AlInN alloys by using the hybrid density functional. The bandgap and band bowing parameters obtained are consistent with experimental and other theoretical results. Our results revealed that, although the PBE functional underestimates the bandgap energy for binary compound and ternary AlInN alloy, their band bowing parameters are still reasonable and valid. Our results should be useful for experiment and optoelectronic device applications.

Sign in / Sign up

Export Citation Format

Share Document