A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide

ABSTRACTBrookite titanium dioxide is investigated from first principles as possible insertion-type cathode material for Li, Na and Mg. Recently structural similarity of this phase and amorphous titanium dioxide was reported. Low-concentration insertion energies and the corresponding voltages, however, suggest poor electrochemical performance of brookite in comparison to e.g. layered titania phases such as B-TiO2. We argue that this behavior could be explained by local electronic structure leading to higher voltages in amorphous compounds, since the lattice strains induced by intercalation in brookite are not sufficient to explain the poor binding energies with the investigated metals.

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First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

International Journal of Modern Physics B ◽

10.1142/s0217979216500776 ◽

2016 ◽

Vol 30 (14) ◽

pp. 1650077 ◽

Cited By ~ 1

Author(s):

Hajar Nejatipour ◽

Mehrdad Dadsetani

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Binding Energies ◽

Many Body ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Independent Particle ◽

Excitonic Effects ◽

Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

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First-principles calculation for local electronic structure and optical properties of BaTaO<sub>2</sub>N

SCIENTIA SINICA Physica, Mechanica & Astronomica ◽

10.1360/132011-870 ◽

2012 ◽

Vol 42 (4) ◽

pp. 400-405

Author(s):

XiangWe KE ◽

ChunYan YANG ◽

LiMin ZHANG ◽

Rong ZHANG

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculation ◽

Local Electronic Structure

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Local electronic structure at organic–metal interface studied by UPS, MAES, and first-principles calculation

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/j.elspec.2015.04.005 ◽

2015 ◽

Vol 204 ◽

pp. 68-74 ◽

Cited By ~ 3

Author(s):

M. Aoki ◽

S. Masuda

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculation ◽

Organic Metal ◽

Metal Interface ◽

Local Electronic Structure

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Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

Journal of Applied Physics ◽

10.1063/1.4958861 ◽

2016 ◽

Vol 120 (3) ◽

pp. 035302

Author(s):

Naheed Ferdous ◽

Elif Ertekin

Keyword(s):

Titanium Dioxide ◽

Electronic Structure ◽

First Principles ◽

Strontium Ruthenate

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Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04174k ◽

2015 ◽

Vol 17 (39) ◽

pp. 26140-26148 ◽

Cited By ~ 7

Author(s):

Linn Leppert ◽

Rhett Kempe ◽

Stephan Kümmel

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Catalytic Properties ◽

Binding Energies ◽

Hydrogen Binding ◽

Functional Theory

We investigate the electronic structure of nickel–palladium systems with first-principles density functional theory (DFT).

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Manipulating the Local Electronic Structure in Li‐Rich Layered Cathode Towards Superior Electrochemical Performance

Advanced Functional Materials ◽

10.1002/adfm.202100783 ◽

2021 ◽

pp. 2100783

Author(s):

Hongfei Zheng ◽

Chenying Zhang ◽

Yinggan Zhang ◽

Liang Lin ◽

Pengfei Liu ◽

...

Keyword(s):

Electronic Structure ◽

Electrochemical Performance ◽

Local Electronic Structure

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Local electronic structure analysis by site-selective ELNES using electron channeling and first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/21/10/104213 ◽

2009 ◽

Vol 21 (10) ◽

pp. 104213 ◽

Cited By ~ 13

Author(s):

Kazuyoshi Tatsumi ◽

Shunsuke Muto

Keyword(s):

Electronic Structure ◽

Structure Analysis ◽

First Principles ◽

First Principles Calculations ◽

Electron Channeling ◽

Local Electronic Structure ◽

Site Selective

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Local electronic structure analysis on Ce3+-containing materials by TEM-EELS and first principles calculations

EMC 2008 14th European Microscopy Congress 1–5 September 2008, Aachen, Germany ◽

10.1007/978-3-540-85226-1_289 ◽

2008 ◽

pp. 577-578

Author(s):

K. Tatsumi ◽

I. Nishida ◽

S. Muto

Keyword(s):

Electronic Structure ◽

Structure Analysis ◽

First Principles ◽

First Principles Calculations ◽

Local Electronic Structure

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A first-principles calculation on electronic structure and optical performance of chromium and nitrogen codoped anatase titanium dioxide

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2014.05.065 ◽

2014 ◽

Vol 611 ◽

pp. 125-129 ◽

Cited By ~ 10

Author(s):

Fei Wang ◽

Lei Feng ◽

Dongmei Zhang ◽

Qingguo Tang ◽

Dan Feng

Keyword(s):

Titanium Dioxide ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculation ◽

Optical Performance

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Interstitial hydrogen in Laves phases – local electronic structure modifications from first-principles

RSC Advances ◽

10.1039/c4ra09082a ◽

2014 ◽

Vol 4 (97) ◽

pp. 54769-54774 ◽

Cited By ~ 3

Author(s):

Jana Radaković ◽

Katarina Batalović ◽

Ivan Mađarević ◽

Jelena Belošević-Čavor

Keyword(s):

Electronic Structure ◽

Hydrogen Storage ◽

First Principles ◽

Formation Process ◽

Hydrogen Storage Materials ◽

Laves Phases ◽

Storage Materials ◽

Hydride Formation ◽

Local Electronic Structure ◽

Insight Into

Understanding the microscopic aspect of the hydride formation process provides an insight into the experimentally observed properties of prospective hydrogen storage materials.

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