Exploring the role of vacancy defects in the optical properties of LiMgPO4

A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.

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Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

The Journal of Physical Chemistry A ◽

10.1021/jp035423c ◽

2003 ◽

Vol 107 (44) ◽

pp. 9463-9478 ◽

Cited By ~ 44

Author(s):

Amity Andersen ◽

Emily A. Carter

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Dimethyl Ether ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Chain Branching ◽

Functional Theory ◽

Hybrid Density Functional

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Electronic structure of bulk AnO 2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO 2 and PuO 2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2016.10.005 ◽

2016 ◽

Vol 482 ◽

pp. 124-134 ◽

Cited By ~ 17

Author(s):

Joseph P.W. Wellington ◽

Andrew Kerridge ◽

Jonathan Austin ◽

Nikolas Kaltsoyannis

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Water Adsorption ◽

Cluster Method ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

Physical Review B ◽

10.1103/physrevb.81.161103 ◽

2010 ◽

Vol 81 (16) ◽

Cited By ~ 60

Author(s):

Jeremy P. Allen ◽

David O. Scanlon ◽

Graeme W. Watson

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Silver Oxide ◽

Mixed Valence ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations

Physical Review B ◽

10.1103/physrevb.83.155209 ◽

2011 ◽

Vol 83 (15) ◽

Cited By ~ 45

Author(s):

Run Long ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Electronic structure and magnetic properties of the Mg-rich intermetallic NdNiMg5 by hybrid density functional theory

Intermetallics ◽

10.1016/j.intermet.2020.106969 ◽

2020 ◽

Vol 127 ◽

pp. 106969

Author(s):

Shahid Mehmood ◽

Zahid Ali ◽

Muhammad Sadiq ◽

Imad Khan ◽

Iftikhar Ahmad

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

Physical Review B ◽

10.1103/physrevb.88.165122 ◽

2013 ◽

Vol 88 (16) ◽

Cited By ~ 82

Author(s):

Viktor Atalla ◽

Mina Yoon ◽

Fabio Caruso ◽

Patrick Rinke ◽

Matthias Scheffler

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Structure Approach ◽

Functional Theory ◽

Hybrid Density Functional

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Optimized Scheduling Strategies for Hybrid Density Functional theory Electronic Structure Calculations

SC14: International Conference for High Performance Computing, Networking, Storage and Analysis ◽

10.1109/sc.2014.61 ◽

2014 ◽

Author(s):

William Dawson ◽

Francois Gygi

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Electronic Structure Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Scheduling Strategies ◽

Hybrid Density Functional ◽

Structure Calculations

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Electronic structure of HgBa2Can−1CunO2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3553259 ◽

2011 ◽

Vol 134 (7) ◽

pp. 074709 ◽

Cited By ~ 7

Author(s):

Ibério de P. R. Moreira ◽

Pablo Rivero ◽

Francesc Illas

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction

Journal of Chemical Theory and Computation ◽

10.1021/ct300603d ◽

2012 ◽

Vol 8 (12) ◽

pp. 4899-4906 ◽

Cited By ~ 10

Author(s):

Bun Chan ◽

Peter M. W. Gill ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Local Density Approximation ◽

Density Functional ◽

Local Density ◽

Hybrid Density Functional Theory ◽

Density Approximation ◽

Functional Theory ◽

Hybrid Density Functional ◽

Gradient Correction

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Electronic structure of two-dimensional In and Bi metal on BN nanosheets

RSC Advances ◽

10.1039/c9ra00673g ◽

2019 ◽

Vol 9 (17) ◽

pp. 9342-9347 ◽

Cited By ~ 3

Author(s):

Maolin Bo ◽

Jibiao Li ◽

Chuang Yao ◽

Zhongkai Huang ◽

Lei Li ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Electronic Structures ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT).

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