Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

2019 ◽  
Vol 125 (16) ◽  
pp. 165703
Author(s):  
Kodchakorn Simalaotao ◽  
Pakpoom Reunchan ◽  
Naoto Umezawa ◽  
Jiraroj T-Thienprasert ◽  
Adisak Boonchun
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Native Defects ◽  
Hybrid Density Functional

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.

scholarly journals Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12

2019 ◽  
Author(s):  
Alex Squires ◽  
David Scanlon ◽  
Benjamin Morgan
Keyword(s):  
Density Functional ◽  
Ionic Conductivities ◽  
Density Functional Theory Calculations ◽  
Defect Chemistry ◽  
Functional Theory ◽  
Native Defects ◽  
Synthesis Conditions ◽  
Reducing Conditions ◽  
Solid State Batteries ◽  
Hybrid Density Functional

<p>The Li-stuffed garnets Li<sub><i>x</i></sub>M<sub>2</sub>M<sub>3</sub>′O<sub>12</sub> are promising Li-ion solid electrolytes with potential use in solid-state batteries. One strategy for optimising ionic conductivities in these materials is to tune lithium stoichiometries through aliovalent doping, which is often assumed to produce proportionate numbers of charge compensating Li vacancies. The native defect chemistry of the Li-stuffed garnets, and their response to doping, however, are not well understood, and it is unknown to what degree a simple vacancy-compensation model is valid. Here, we report hybrid density-functional–theory calculations of a broad range of native defects in the prototypical Li-garnet Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub>. We calculate equilibrium defect concentrations as a function of synthesis conditions, and model the response of these defect populations to extrinsic doping. We predict a rich defect chemistry that includes Li and O vacancies and interstitials, and significant numbers of cation-antisite defects. Under reducing conditions, O vacancies act as colour-centres by trapping electrons. We find that supervalent (donor) doping does not produce charge compensating Li vacancies under all synthesis conditions; under Li-rich / Zr-poor conditions the dominant compensating defects are Li<sub>Zr</sub> antisites, and Li stoichiometries strongly deviate from those predicted by simple “vacancy compensation” models.<br></p>

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

2018 ◽  
Vol 230 ◽  
pp. 21-26 ◽  
Author(s):  
Jaewook Kim ◽  
Sungwoo Kang ◽  
Jaechang Lim ◽  
Sang-Yeon Hwang ◽  
Woo Youn Kim
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Real Space ◽  
Numerical Grid ◽  
Hybrid Density Functional
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