Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

2015 ◽  
Vol 17 (45) ◽  
pp. 30433-30439 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Electrochemical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Hybrid Functional ◽  
Complex Diffusion ◽  
Nasicon Type ◽  
Hybrid Density Functional ◽  
And Diffusion

The crystal and electronic structures, electrochemical properties and diffusion mechanism of NASICON-type Na3V2(PO4)3 have been investigated based on the hybrid density functional Heyd–Scuseria–Ernzerhof (HSE06).

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

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.

CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY

2006 ◽  
Vol 05 (spec01) ◽  
pp. 515-522
Author(s):  
ZHAOYING CHEN ◽  
HONGJUN XIANG ◽  
ZHENYU LI ◽  
JINLONG YANG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Methods ◽  
Spin Ordering ◽  
Functional Methods ◽  
A Charge ◽  
Hybrid Density Functional

The electronic and magnetic properties of Na 0.5 CoO 2 are studied within the hybrid density functional methods. A charge-ordered antiferromagnetic insulating state is unambiguously identified as the ground state of Na 0.5 CoO 2. The electronic structures of the ground state are very similar to our previous GGA + U (U = 4 eV ) results, except for the large band gap discrepancy. Our results suggest that the hybrid density functional methods capture the main physics of the strong correlation in Na x CoO 2 system.

scholarly journals Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

Energies ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 3457 ◽  
Author(s):  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Ponniah Vajeeston
Keyword(s):  
Density Functional ◽  
Mechanical Stability ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Photovoltaic Devices ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Intermediate Band ◽  
Intermediate Band Solar Cells ◽  
Hybrid Density Functional

We present a comprehensive investigation of the structural, electronic, mechanical, and optical properties of four promising candidates, namely Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4, for application in photovoltaic devices based on intermediate band (IB) cells. We perform accurate density functional theory calculations by employing the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06). Calculations reveal that IBs are present in all proposed compounds at unoccupied states in the range of 0.34–2.19 eV from the Fermi level. The structural and mechanical stability of these four materials are also systematically investigated. Additional peaks are present in the optical spectra of these compounds, as characterised by a broadened energy range and high intensity for light absorption. Our findings, as reported in this work, may provide a substantial breakthrough on the understanding of these materials, and thus help the design of more efficient IB solar devices.

Energetics of native defects in anatase TiO2: a hybrid density functional study

2016 ◽  
Vol 18 (43) ◽  
pp. 30040-30046 ◽  
Author(s):  
Adisak Boonchun ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Functional Study ◽  
Native Defects ◽  
Density Functional Study ◽  
Hybrid Density Functional

The energetics and electronic structures of native defects in anatase TiO2 are comprehensively studied using hybrid density functional calculations.

Tuning electronic structure of BaTiO3 for enhanced photocatalytic performance using cation-anion codoping: A first-principles study

2021 ◽  
Author(s):  
Yumeng Fo ◽  
Yanxia Ma ◽  
Hao Dong ◽  
Xin Zhou
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Functional Study ◽  
Density Functional Study ◽  
First Principles Study ◽  
Hybrid Density Functional

Codoping with cation and anion is found to be an effective approach to tailor the electronic structures of semiconductor-based photocatalysts. In this work, a systematic hybrid density functional study has...

Diffusion mechanism of Na ion–polaron complex in potential cathode materials NaVOPO4 and VOPO4 for rechargeable sodium-ion batteries

2018 ◽  
Vol 20 (36) ◽  
pp. 23625-23634 ◽  
Author(s):  
Huu Duc Luong ◽  
Thi Dung Pham ◽  
Yoshitada Morikawa ◽  
Yoji Shibutani ◽  
Van An Dinh
Keyword(s):  
Electrochemical Properties ◽  
Cathode Materials ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Density Functional Method ◽  
Functional Method ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Na Ions

Using the density functional method, we investigated the crystal and electronic structures and the electrochemical properties of NaxVOPO4 (x = 0, 1) and explored the diffusion mechanism of Na ions in these materials.

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

2009 ◽  
Vol 80 (19) ◽  
Author(s):  
A. Carvalho ◽  
A. Alkauskas ◽  
Alfredo Pasquarello ◽  
A. K. Tagantsev ◽  
N. Setter
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Hybrid Density Functional ◽  
And Diffusion
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