Hydroxide-ion incorporation and conduction mechanisms in tin pyrophosphate – a first-principles study

2015 ◽  
Vol 3 (22) ◽  
pp. 11905-11911 ◽  
Author(s):  
Junya Terasaka ◽  
Kazuaki Toyoura ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
Atomic Scale ◽  
Ion Conduction ◽  
Hydroxide Ion ◽  
First Principles Study ◽  
Conduction Mechanisms ◽  
Ion Incorporation

An atomic-scale picture of the hydroxide-ion conduction in tin pyrophosphate (SnP2O7) has theoretically been proposed in the present study.

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Yusuke Sakakibara ◽  
Tatsuya Yokoi ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

scholarly journals First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite

2018 ◽  
Vol 20 (13) ◽  
pp. 8744-8752 ◽  
Author(s):  
Shusuke Kasamatsu ◽  
Osamu Sugino
Keyword(s):  
First Principles ◽  
Ion Conduction ◽  
Ion Migration ◽  
Conduction Mechanisms

Competing and cooperating polarization and ion migration mechanisms in hydroxyapatite are visualized and analyzed using first-principles simulation.

First-principles study of a vertical spin switch in atomic scale two-dimensional platform

2019 ◽  
Vol 484 ◽  
pp. 462-471 ◽  
Author(s):  
Mihir Ranjan Sahoo ◽  
Anoop Kumar Kushwaha ◽  
Ranjit Pati ◽  
P.M. Ajayan ◽  
Saroj Kumar Nayak
Keyword(s):  
First Principles ◽  
Atomic Scale ◽  
Two Dimensional ◽  
First Principles Study ◽  
Spin Switch

scholarly journals Cooperative oxide-ion conduction in apatite-type lanthanum germanate—A first principles study

2017 ◽  
Vol 125 (3) ◽  
pp. 105-111 ◽  
Author(s):  
Kouta IMAIZUMI ◽  
Kazuaki TOYOURA ◽  
Atsutomo NAKAMURA ◽  
Katsuyuki MATSUNAGA
Keyword(s):  
First Principles ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion ◽  
Apatite Type

scholarly journals Correction to Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires

ACS Nano ◽  
2015 ◽  
Vol 9 (6) ◽  
pp. 6635-6635
Author(s):  
Adam J. Simbeck ◽  
Nick Lanzillo ◽  
Neerav Kharche ◽  
Matthieu J. Verstraete ◽  
Saroj K. Nayak
Keyword(s):  
First Principles ◽  
Atomic Scale ◽  
First Principles Study ◽  
Atomic Wires ◽  
Better Than
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