Interface structure prediction via CALYPSO method
Tài liệu tham khảo
Ohtomo, 2004, A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface, Nature, 427, 423, 10.1038/nature02308
Khang, 2006, Grain boundary strengthening in alumina by rare earth impurities, Science, 311, 208, 10.1126/science.1121401
Li, 2014, Grain-boundary-enhanced carrier collection in CdTe solar cells, Phys Rev Lett, 112, 10.1103/PhysRevLett.112.156103
Haruyama, 2014, Space–charge layer effect at interface between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion battery, Chem Mater, 26, 4248, 10.1021/cm5016959
Raghunathan, 2014, Grain boundary engineering for improved thin silicon photovoltaics, Nano Lett, 14, 4943, 10.1021/nl501020q
Ricci, 2013, Anatase-to-rutile phase transition in TiO2 nanoparticles irradiated by visible light, J Phys Chem C, 117, 7850, 10.1021/jp312325h
Sun, 2015, Atomistic mechanisms of nonstoichiometry-induced twin boundary structural transformation in titanium dioxide, Nat Commun, 6, 7120, 10.1038/ncomms8120
Yu, 2011, Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition, Nat Mater, 10, 443, 10.1038/nmat3010
Chen, 1996, Structural transition in large-lattice-mismatch heteroepitaxy, Phys Rev Lett, 77, 4046, 10.1103/PhysRevLett.77.4046
Tang, 2017, Probing solid–solid interfacial reactions in all-solid-state sodium-ion batteries with first-principles calculations, Chem Mater, 30, 163, 10.1021/acs.chemmater.7b04096
Chua, 2010, A genetic algorithm for predicting the structures of interfaces in multicomponent systems, Nat Mater, 9, 418, 10.1038/nmat2712
Zhao, 2014, Interface structure prediction from first-principles, J Phys Chem C, 118, 9524, 10.1021/jp5010852
Li, 2014, What are grain boundary structures in graphene?, Nanoscale, 6, 4309, 10.1039/C3NR06823D
Schusteritsch, 2014, Predicting interface structures: from SrTiO3 to graphene, Phys Rev B, 90, 10.1103/PhysRevB.90.035424
Zhu, 2018, Predicting phase behavior of grain boundaries with evolutionary search and machine learning, Nat Commun, 9, 467, 10.1038/s41467-018-02937-2
Kiyohara, 2016, Prediction of interface structures and energies via virtual screening, Sci Adv, 2, 10.1126/sciadv.1600746
Wang, 2010, Crystal structure prediction via particle-swarm optimization, Phys Rev B, 82
Wang, 2012, CALYPSO: a method for crystal structure prediction, Comput Phys Commun, 183, 2063, 10.1016/j.cpc.2012.05.008
Wang, 2014, Perspective: crystal structure prediction at high pressures, J Chem Phys, 140, 040901, 10.1063/1.4861966
Wang, 2015, Materials discovery via CALYPSO methodology, J Phys: Condens Matter, 27, 203203
Wang, 2016, CALYPSO structure prediction method and its wide application, Comp Mater Sci, 112, 406, 10.1016/j.commatsci.2015.09.037
Wang, 2012, An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm, J Chem Phys, 137, 224108, 10.1063/1.4769731
Lv, 2018, Direct-gap semiconducting tri-layer silicene with 29% photovoltaic efficiency, Nano Energy, 51, 489, 10.1016/j.nanoen.2018.06.079
Zhu, 2014, Reactions of xenon with iron and nickel are predicted in the Earth's inner core, Nat Chem, 6, 644, 10.1038/nchem.1925
Lv, 2012, Particle-swarm structure prediction on clusters, J Chem Phys, 137, 10.1063/1.4746757
Lv, 2014, B38: an all-boron fullerene analogue, Nanoscale, 6, 11692, 10.1039/C4NR01846J
Lu, 2014, Self-assembled ultrathin nanotubes on diamond (100) surface, Nat Commun, 5, 3666, 10.1038/ncomms4666
Gao, 2015, Structure prediction of atoms adsorbed on two-dimensional layer materials: method and applications, J Phys Chem C, 119, 20111, 10.1021/acs.jpcc.5b05035
Lu, 2014, Lattice relaxation at the interface of two-dimensional crystals: graphene and hexagonal boron-nitride, Nano Lett, 14, 5133, 10.1021/nl501900x
Stradi, 2017, Method for determining optimal supercell representation of interfaces, J Phys: Condens Matter, 29, 185901
Jelver, 2017, Determination of low-strain interfaces via geometric matching, Phys Rev B, 96, 085306, 10.1103/PhysRevB.96.085306
Lazić, 2015, Cell match: combining two unit cells into a common supercell with minimal strain, Comput Phys Commun, 1
Mathew, 2016, MPInterfaces: a materials project based Python tool for high-throughput computational screening of interfacial systems, Comp Mater Sci, 122, 183, 10.1016/j.commatsci.2016.05.020
Park, 1968, Annealing changes on the (100) surface of palladium and their effect on CO adsorption, Surf Sci, 11, 188, 10.1016/0039-6028(68)90066-6
Ju, 2014, Origin of high photocatalytic properties in the mixed-phase TiO2: a first-principles theoretical study, ACS Appl Mater Interfaces, 6, 12885, 10.1021/am502830m
Brown, 2016
Aradi, 2007, DFTB+, a sparse matrix-based implementation of the DFTB method, J Phys Chem A, 111, 5678, 10.1021/jp070186p
Köhler, 2006, Molecular dynamics simulations of CFx (x = 2,3) molecules at Si3N4 and SiO2 surfaces, Surf Sci, 600, 453, 10.1016/j.susc.2005.10.044
Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys Rev B, 59, 1758, 10.1103/PhysRevB.59.1758
Blöchl, 1994, Projector augmented-wave method, Phys Rev B, 50, 17953, 10.1103/PhysRevB.50.17953
Luschtinetz, 2009, Adsorption of phosphonic acid at the TiO2 anatase (101) and rutile (110) surfaces, J Phys Chem C, 113, 5730, 10.1021/jp8110343
Morgan, 2007, A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface, Surf Sci, 601, 5034, 10.1016/j.susc.2007.08.025
Howard, 1991, Structural and thermal parameters for rutile and anatase, Acta Crystallogr B Struct Sci, 47, 462, 10.1107/S010876819100335X
Liu, 2010, Cones, pringles, and grain boundary landscapes in graphene topology, Nano Lett, 10, 2178, 10.1021/nl100988r
Jin, 2006, Improved quantum yield for photocatalytic hydrogen generation under visible light irradiation over eosin sensitized TiO2—investigation of different noble metal loading, J Mol Catal A: Chem, 259, 275, 10.1016/j.molcata.2006.06.035
Asahi, 2014, Nitrogen-doped titanium dioxide as visible-light-sensitive photocatalyst: designs, developments, and prospects, Chem Rev, 114, 9824, 10.1021/cr5000738
Zhou, 2014, Ordered mesoporous black TiO2 as highly efficient hydrogen evolution photocatalyst, J Am Chem Soc, 136, 9280, 10.1021/ja504802q
Xu, 2017, Anatase (101)-like structural model revealed for metastable rutile TiO2 (011) surface, ACS Appl Mater Interfaces, 9, 7891, 10.1021/acsami.6b16449
Zuo, 2010, Self-doped Ti3+ enhanced photocatalyst for hydrogen production under visible light, J Am Chem Soc, 132, 11856, 10.1021/ja103843d
Wan, 2014, The enhanced photocatalytic activity of Ti3+ self-doped TiO2 by a reduction method, Mater Lett, 122, 33, 10.1016/j.matlet.2014.01.181
Bryan, 2005, Activation of high-Tc ferromagnetism in Co2+:TiO2 and Cr3+:TiO2 nanorods and nanocrystals by grain boundary defects, J Am Chem Soc, 127, 15568, 10.1021/ja0543447
Wei, 2018, Grain boundary facilitates photocatalytic reaction in rutile TiO2 despite fast charge recombination: a time-domain ab initio analysis, J Phys Chem Lett, 9, 5884, 10.1021/acs.jpclett.8b02761
Körner, 2011, Density functional theory study of dopants in polycrystalline TiO2, Phys Rev B, 83
Sinnott, 2000, Ab initio calculations of rigid-body displacements at the Σ5 (210) tilt grain boundary in TiO2, Phys Rev B, 61, 15645, 10.1103/PhysRevB.61.15645
Dawson, 1996, First-principles study of a tilt grain boundary in rutile, Phys Rev B, 54, 13727, 10.1103/PhysRevB.54.13727
Wallis, 1997, Atomic structure of a 36.8 (210) tilt grain boundary in TiO2, J Am Ceram Soc, 80, 499, 10.1111/j.1151-2916.1997.tb02857.x
Morgan, 2010, Intrinsic n-type defect formation in TiO2: a comparison of rutile and anatase from GGA+ U calculations, J Phys Chem C, 114, 2321, 10.1021/jp9088047
Reuter, 2001, Composition, structure, and stability of RuO2(110) as a function of oxygen pressure, Phys Rev B, 65, 1038, 10.1103/PhysRevB.65.035406
Hu, 2011, Choice of U for DFT+U calculations for titanium oxides, J Phys Chem C, 115, 5841, 10.1021/jp111350u
Wang, 2012, Oxygen vacancy induced band-gap narrowing and enhanced visible light photocatalytic activity of ZnO, ACS Appl Mater Interfaces, 4, 4024, 10.1021/am300835p