First-principles prediction of high oxygen-ion conductivity in trilanthanide gallates Ln₃GaO₆

References

• Knauth P, Tuller HL. Solid-state ionics: roots, status, and future prospects. J Am Ceram Soc. 2002;85:1654–1680.
   Web of Science ®Google Scholar
• Skinner SJ, Kilner JA. Oxygen ion conductors. Mater Today. 2003;6:30–37.
   Google Scholar
• Gellings PJ, Bouwmeester H. Handbook of solid state electrochemistry. CRC press; 1997. ISBN: 9780849389566
   Google Scholar
• Mogensen M, Sammes NM, Tompsett GA. Physical, chemical and electrochemical properties of pure and doped ceria. Solid State Ion. 2000;129:63–94.
   Web of Science ®Google Scholar
• Sammes N, Tompsett G, Näfe H, et al. Bismuth based oxide electrolytes—structure and ionic conductivity. J Eur Ceram Soc. 1999;19:1801–1826.
   Web of Science ®Google Scholar
• Shitara K, Moriasa T, Sumitani A, et al. First-principles selection of solute elements for Er-stabilized Bi2O3 oxide-ion conductor with improved long-term stability at moderate temperatures. Chem Mater. 2017;29:3763–3768.
   Web of Science ®Google Scholar
• Ishihara T, Matsuda H, Takita Y. Doped LaGaO3 perovskite type oxide as a new oxide ionic conductor. J Am Chem Soc. 1994;116:3801–3803.
   Web of Science ®Google Scholar
• Drennan J, Zelizko V, Hay D, et al. Characterisation, conductivity and mechanical properties of the oxygen-ion conductor La0.9Sr0.1Ga0.8Mg0.2O3-x. J Mater Chem. 1997;7:79–83.
   Web of Science ®Google Scholar
• Huang K, Goodenough JB. A solid oxide fuel cell based on Sr- and Mg-doped LaGaO3 electrolyte: the role of a rare-earth oxide buffer. J Alloys Compd. 2000;303:454–464.
   Web of Science ®Google Scholar
• Ishihara T, Shibayama T, Honda M, et al. Intermediate temperature solid oxide fuel cells using LaGaO3 electrolyte II. Improvement of oxide ion conductivity and power density by doping Fe for Ga site of LaGaO3. J Electrochem Soc. 2000;147:1332–1337.
   Web of Science ®Google Scholar
• Gao Z, Miller EC, Barnett SA. A high power density intermediate-temperature solid oxide fuel cell with thin (La0.9Sr0.1)0.98(Ga0.8Mg0.2)O3‐δ electrolyte and nano-scale anode. Adv Func Mater. 2014;24:5703–5709.
   Web of Science ®Google Scholar
• Brett DJ, Atkinson A, Brandon NP, et al. Intermediate temperature solid oxide fuel cells. Chem Soc Rev. 2008;37:1568–1578.
   PubMed Web of Science ®Google Scholar
• Purohit RD, Chesnaud A, Lachgar A, et al. Development of new oxygen ion conductors based on Nd4GeO8 and Nd3GaO6. Chem Mater. 2005;17:4479–4485.
   Web of Science ®Google Scholar
• Iakovleva A, Chesnaud A, Animitsa I, et al. Insight into the synthesis and electrical properties of alkali-earth-substituted Gd3GaO6 oxide-ion and proton conductors. Int J Hydrogen Energy. 2016;41:14941–14951.
   Web of Science ®Google Scholar
• Liu F, Liu Q, Liang J, et al. A systematic study on crystal structure and magnetic properties of Ln3GaO6 (Ln= Nd, Sm, Eu, Gd, Tb, Dy, Ho and Er). J Solid State Chem. 2004;177:1796–1802.
   Google Scholar
• Yamane H, Sakamoto T, Kubota S-I, et al. Gd3GaO6 by X-ray powder diffraction. Acta Crystallogr C. 1999;55:479–481.
   Google Scholar
• Zeier WG, Roof IP, Smith MD, et al. Crystal growth of Ln3GaO6 (Ln= Nd, Sm, Eu and Gd): structural and optical properties. Solid State Sci. 2009;11:1965–1970.
   Web of Science ®Google Scholar
• Petit L, Svane A, Szotek Z, et al. First-principles study of rare-earth oxides. Phys Rev B. 2005;72:205118.
   Web of Science ®Google Scholar
• Jiang H, Gomez-Abal RI, Rinke P, et al. Localized and itinerant states in lanthanide oxides united by GW@ LDA+U. Phys Rev Lett. 2009;102:126403.
   PubMed Web of Science ®Google Scholar
• Jiang H, Rinke P, Scheffler M. Electronic properties of lanthanide oxides from the GW perspective. Phys Rev B. 2012;86:125115.
   Web of Science ®Google Scholar
• Gillen R, Clark SJ, Robertson J. Nature of the electronic band gap in lanthanide oxides. Phys Rev B. 2013;87:125116.
   Web of Science ®Google Scholar
• Blöchl PE. Projector augmented-wave method. Phys Rev B. 1994;50:17953–17979.
   PubMed Web of Science ®Google Scholar
• Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B. 1999;59:1758–1775.
   Web of Science ®Google Scholar
• Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci. 1996;6:15–50.
   Web of Science ®Google Scholar
• Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B. 1996;54:11169–11186.
   PubMed Web of Science ®Google Scholar
• Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77:3865–3868.
   PubMed Web of Science ®Google Scholar
• Dudarev SL, Botton GA, Savrasov SY, et al. Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B. 1998;57:1505–1509.
   Web of Science ®Google Scholar
• Fabris S, de Gironcoli S, Baroni S, et al. Taming multiple valency with density functionals: a case study of defective ceria. Phys Rev B. 2005;71:041102.
   Web of Science ®Google Scholar
• Fabris S, de Gironcoli S, Baroni S, et al. Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria’. Phys Rev B. 2005;72:237102.
   Web of Science ®Google Scholar
• Castleton C, Kullgren J, Hermansson K. Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria. J Chem Phys. 2007;127:244704.
   PubMed Web of Science ®Google Scholar
• Singhal SC, Kendall K. High-temperature solid oxide fuel cells: fundamentals, design and applications. Elsevier Science; 2003.ISBN: 1856173879
   Google Scholar
• Lee J, Ohba N, Asahi R. Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining. RSC Adv. 2018;8:25534–25545.
   PubMed Web of Science ®Google Scholar
• Van de Walle CG, Neugebauer J. First-principles calculations for defects and impurities: applications to III-nitrides. J Appl Phys. 2004;95:3851–3879.
   Web of Science ®Google Scholar
• Lany S, Zunger A. Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: case studies for ZnO and GaAs. Phys Rev B. 2008;78:235104.
   Web of Science ®Google Scholar
• Lany S, Zunger A. Accurate prediction of defect properties in density functional supercell calculations. Modell Simul Mater Sci Eng. 2009;17:084002.
   Web of Science ®Google Scholar
• Togo A, Oba F, Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys Rev B. 2008;78:134106.
   Web of Science ®Google Scholar
• Togo A, Chaput L, Tanaka I, et al. First-principles phonon calculations of thermal expansion in Ti3SiC2, Ti3AlC2, and Ti3GeC2. Phys Rev B. 2010;81:174301.
   Web of Science ®Google Scholar
• Baroni S, Giannozzi P, Testa A. Green’s-function approach to linear response in solids. Phys Rev Lett. 1987;58:1861–1864.
   PubMed Web of Science ®Google Scholar
• Henkelman G, Uberuaga BP, Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys. 2000;113:9901–9904.
   Web of Science ®Google Scholar
• Henkelman G, Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys. 2000;113:9978–9985.
   Web of Science ®Google Scholar
• Oka M, Kamisaka H, Fukumura T, et al. DFT-based ab initio MD simulation of the ionic conduction in doped ZrO2 systems under epitaxial strain. Phys Chem Chem Phys. 2015;17:29057–29063.
   PubMed Web of Science ®Google Scholar
• Bai X-M, Zhang Y, Tonks MR. Strain effects on oxygen transport in tetragonal zirconium dioxide. Phys Chem Chem Phys. 2013;15:19438–19449.
   PubMed Web of Science ®Google Scholar
• Nosé S. A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys. 1984;81:511–519.
   Web of Science ®Google Scholar
• Shuichi N. Constant temperature molecular dynamics methods. Prog Theor Phys Supp. 1991;103:1–46.
   Google Scholar
• Greenwood NN, Earnshaw A. Chemistry of the elements. Butterworth-Heinemann; 1997. ISBN: 0750633654
   Google Scholar
• Altman AB, Pacold JI, Wang J, et al. Evidence for 5d-σ and 5d-π covalency in lanthanide sesquioxides from oxygen K-edge X-ray absorption spectroscopy. Dalton Trans. 2016;45:9948–9961.
   PubMed Web of Science ®Google Scholar
• Lal H, Gaur K. Electrical conduction in non-metallic rare-earth solids. J Mater Sci. 1988;23:919–923.
   Web of Science ®Google Scholar
• Choi S, Kim K, Nahm S, et al. Controlled synthesis and improved luminescent properties of (Gd1−x, Eux)3GaO6 phosphors fabricated via spray pyrolysis. Opt Mater. 2009;31:1684–1687.
   Web of Science ®Google Scholar
• Zinkevich M, Geupel S, Aldinger F, et al. Phase diagram and thermodynamics of the La2O3–Ga2O3 system revisited. J Phys Chem Solids. 2006;67:1901–1907.
   Web of Science ®Google Scholar
• Zheng F, Bordia RK, Pederson LR. Phase constitution in Sr and Mg doped LaGaO3 system. Mater Res Bull. 2004;39:141–155.
   Web of Science ®Google Scholar
• Yoshimoto K, Masuno A, Ueda M, et al. Low phonon energies and wideband optical windows of La2O3-Ga2O3 glasses prepared using an aerodynamic levitation technique. Sci Rep. 2017;7:45600.
   PubMed Web of Science ®Google Scholar
• Pauling L. The principles determining the structure of complex ionic crystals. J Am Chem Soc. 1929;51:1010–1026.
   Google Scholar
• Shannon RD. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr A. 1976;32:751–767.
   Web of Science ®Google Scholar
• Xiao Z, Yan Y. Progress in theoretical study of metal halide perovskite solar cell materials. Adv Energy Mater. 2017;7:1701136.
   Web of Science ®Google Scholar
• Zunger A. Practical doping principles. Appl Phys Lett. 2003;83:57–59.
   Web of Science ®Google Scholar
• Stull DR, Prophet H. JANAF thermochemical tables. National Standard Reference Data System; 1971.
   Google Scholar
• Reuter K, Scheffler M. Composition, structure, and stability of RuO2 (110) as a function of oxygen pressure. Phys Rev B. 2001;65:035406.
   Web of Science ®Google Scholar
• Pornprasertsuk R, Cheng J, Huang H, et al. Electrochemical impedance analysis of solid oxide fuel cell electrolyte using kinetic Monte Carlo technique. Solid State Ion. 2007;178:195–205.
   Web of Science ®Google Scholar
• Jeon SH, Son W-J, Park BH, et al. Multiscale simulation on electromigration of the oxygen vacancies in metal oxides. Appl Phys A. 2011;102:909–914.
   Web of Science ®Google Scholar
• Seko A, Koyama Y, Matsumoto A, et al. First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi2O3. J Phys Condens Matter. 2012;24:475402.
   PubMed Web of Science ®Google Scholar
• He X, Zhu Y, Epstein A, et al. Statistical variances of diffusional properties from ab initio molecular dynamics simulations. npj Comput Mater. 2018;4:18.
   Web of Science ®Google Scholar
• Evans JD. Straightforward statistics for the behavioral sciences. Brooks/Cole; 1995.ISBN: 0534231004.
   Google Scholar
• Andersson DA, Simak SI, Skorodumova NV, et al. Optimization of ionic conductivity in doped ceria. Proc Natl Acad Sci USA. 2006;103:3518–3521.
   PubMed Web of Science ®Google Scholar
• Nakayama M, Martin M. First-principles study on defect chemistry and migration of oxide ions in ceria doped with rare-earth cations. Phys Chem Chem Phys. 2009;11:3241–3249.
   PubMed Web of Science ®Google Scholar
• Takahashi H, Yashima I, Amezawa K, et al. First-principles calculations for the energetics of the hydration reaction of acceptor-doped BaZrO3. Chem Mater. 2017;29:1518–1526.
   Web of Science ®Google Scholar
• Seko A, Togo A, Hayashi H, et al. Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and bayesian optimization. Phys Rev Lett. 2015;115:205901.
   PubMed Web of Science ®Google Scholar
• Lee J, Seko A, Shitara K, et al. Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques. Phys Rev B. 2016;93:115104.
   Web of Science ®Google Scholar
• Sendek AD, Yang Q, Cubuk ED, et al. Holistic computational structure screening of more than 12000 candidates for solid lithium-ion conductor materials. Energy Environ Sci. 2017;10:306–320.
   Web of Science ®Google Scholar
• Nicolas J, Coutures J, Coutures JP, et al. Sm2O3 Ga2O3 and Gd2O3 Ga2O3 phase diagrams. J Solid State Chem. 1984;52:101–113.
   Web of Science ®Google Scholar
• Ren X, Pan W. Mechanical properties of high-temperature-degraded yttria-stabilized zirconia. Acta Mater. 2014;69:397–406.
   Web of Science ®Google Scholar