Learning from data to design functional materials without inversion symmetry
暂无分享,去创建一个
Turab Lookman | Prasanna V. Balachandran | James M. Rondinelli | Joshua Young | T. Lookman | P. Balachandran | J. Rondinelli | Joshua Young
[1] David J. Singh,et al. Tuning Optical Properties of Transparent Conducting Barium Stannate by Dimensional Reduction , 2015, 1502.00171.
[2] J. Dunitz,et al. Towards a Grammar of Crystal Packing , 1994 .
[3] Nitesh V. Chawla,et al. SMOTE: Synthetic Minority Over-sampling Technique , 2002, J. Artif. Intell. Res..
[4] M. A. Señarís-Rodríguez,et al. Synthesis, structure and microstructure of the layered compounds Ln1−xSr1+xCoO4 (Ln: La, Nd and Gd) , 2004 .
[5] A. D. Corso. Pseudopotentials periodic table: From H to Pu , 2014 .
[6] M. Marques,et al. Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations , 2016 .
[7] 鳩山 道夫,et al. Materials Research Bulletinについて , 1967 .
[8] P. Lightfoot,et al. Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments. , 2015, Dalton transactions.
[9] Stefano de Gironcoli,et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.
[10] Hyung J. Kim,et al. Physical properties of transparent perovskite oxides (Ba,La)SnO 3 with high electrical mobility at room temperature , 2012, 1207.0764.
[11] P. Balachandran,et al. Polar Cation Ordering: A Route to Introducing >10% Bond Strain Into Layered Oxide Films , 2014 .
[12] C. Jin,et al. High-pressure and high-temperature synthesis and physical properties of Ca2CrO4 solid , 2016 .
[13] Y. Maeno,et al. Metal–insulator transitions in layered ruthenates , 1999 .
[14] G. Haertling. Ferroelectric ceramics : History and technology , 1999 .
[15] Loris Nanni,et al. Coupling different methods for overcoming the class imbalance problem , 2015, Neurocomputing.
[16] G. L. Flem,et al. Un oxyde magnetique bidimensionnel: CaLaFeO4 , 1980 .
[17] C. Fennie,et al. Polar metals by geometric design , 2016, Nature.
[18] Zhuo Xu,et al. Ruddleson-Popper phase SnO(SnTiO3)n: Lead-free layered ferroelectric materials with large spontaneous polarization , 2014 .
[19] Ian H. Witten,et al. The WEKA data mining software: an update , 2009, SKDD.
[20] D. Sholl,et al. Chiral selection on inorganic crystalline surfaces , 2003, Nature materials.
[21] A. Zunger,et al. Diagrammatic Separation of Different Crystal Structures of A2BX4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach , 2010 .
[22] S. P. Fletcher,et al. Building blocks of life: Growing the seeds of homochirality. , 2009, Nature chemistry.
[23] James Theiler,et al. Accelerated search for materials with targeted properties by adaptive design , 2016, Nature Communications.
[24] V BalachandranPrasanna,et al. Learning from Data to Design Functional Materials without Inversion Symmetry (CIF files) , 2016 .
[25] G. Scuseria,et al. Restoring the density-gradient expansion for exchange in solids and surfaces. , 2007, Physical review letters.
[26] Danilo Puggioni,et al. Crystal-chemistry guidelines for noncentrosymmetric A2BO4 Ruddlesden-Popper oxides. , 2014, Inorganic chemistry.
[27] Krishna Rajan,et al. Identifying the ‘inorganic gene’ for high-temperature piezoelectric perovskites through statistical learning , 2011, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.
[28] T. Lookman,et al. Structure–Curie temperature relationships in BaTiO 3 -based ferroelectric perovskites: Anomalous behavior of ( Ba , Cd ) TiO 3 from DFT, statistical inference, and experiments , 2016 .
[29] First-principles investigation of ferroelectricity in epitaxially strained Pb 2 Ti O 4 , 2005, cond-mat/0501121.
[30] P. Ondrejkovic,et al. Symmetry Guide to Ferroaxial Transitions. , 2016, Physical review letters.
[31] David Avnir,et al. Quantitative Symmetry and Chirality of the Molecular Building Blocks of Quartz , 2003 .
[32] P. Halasyamani. Asymmetric Cation Coordination in Oxide Materials: Influence of Lone-Pair Cations on the Intra-octahedral Distortion in d0 Transition Metals , 2004 .
[33] James M. Rondinelli,et al. Research Update: Towards designed functionalities in oxide-based electronic materials , 2015 .
[34] Liping Yu,et al. Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. , 2014, Nature chemistry.
[35] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[36] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[37] J. Vybíral,et al. Big data of materials science: critical role of the descriptor. , 2014, Physical review letters.
[38] K. Fujii,et al. New Perovskite-Related Structure Family of Oxide-Ion Conducting Materials NdBaInO4 , 2014 .
[39] J. M. Perez-Mato,et al. Bilbao Crystallographic Server : Useful Databases and Tools for Phase-Transition Studies , 2003 .
[40] David Vanderbilt,et al. Half-Heusler semiconductors as piezoelectrics. , 2011, Physical review letters.
[41] F. Bechstedt,et al. Linear optical properties in the projector-augmented wave methodology , 2006 .
[42] A. Cammarata,et al. Inductive crystal field control in layered metal oxides with correlated electrons , 2014 .
[43] Y. Okimoto,et al. Change of electronic structure in Ca2RuO4 induced by orbital ordering. , 2003, Physical review letters.
[44] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[45] M. Gruninger,et al. Temperature-dependent optical conductivity of layered LaSrFeO4 , 2013, 1303.0709.
[46] Brown,et al. Structural and magnetization density studies of La2NiO4. , 1989, Physical review. B, Condensed matter.
[47] Muratahan Aykol,et al. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) , 2013 .
[48] Wade Babcock,et al. Computational materials science , 2004 .
[49] A. Müller. Journal of Physics Condensed Matter , 2008 .
[50] Christopher M Wolverton,et al. First‐Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li‐Mg‐N‐H System , 2007 .
[51] 大橋 裕二,et al. Acta Crystallographica に Section E を新設 , 2000 .
[52] Isao Tanaka,et al. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures , 2008 .
[53] M. Castro,et al. Phase transitions and magnetic behaviour of R1−xCa1+xCrO4 oxides (RY or Sm) (0⩽x⩽0.5) , 1995 .
[54] Katsuhisa Tanaka,et al. Improper Inversion Symmetry Breaking and Piezoelectricity through Oxygen Octahedral Rotations in Layered Perovskite Family, LiRTiO4 (R = Rare Earths) , 2016 .
[55] S. Sanvito,et al. Electronic properties of bulk and thin film SrRuO 3 : Search for the metal-insulator transition , 2008, 0806.1315.
[56] N. Benedek,et al. ‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials , 2015, 1511.06187.
[57] P. Balachandran,et al. Massive band gap variation in layered oxides through cation ordering , 2015, Nature Communications.
[58] C. Fennie,et al. Hybrid improper ferroelectricity: a mechanism for controllable polarization-magnetization coupling. , 2011, Physical review letters.
[59] D. Cromer,et al. Orbital Radii of Atoms and Ions , 1965 .
[60] R. D. Shannon. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides , 1976 .
[61] S. Alvarez,et al. Distortions in octahedrally coordinated d0 transition metal oxides : A continuous symmetry measures approach , 2006 .
[62] A. Cammarata,et al. Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates , 2015 .
[63] K. Müller,et al. SrTi O 3 : An intrinsic quantum paraelectric below 4 K , 1979 .
[64] H. D. Yang,et al. Crystal structure and physical properties of Cr and Mn oxides with 3d3 electronic configuration and a K2NiF4-type structure , 2015 .
[65] James Theiler,et al. Materials Prediction via Classification Learning , 2015, Scientific Reports.
[66] Baroni,et al. Ab initio calculation of the low-frequency Raman cross section in silicon. , 1986, Physical review. B, Condensed matter.
[67] Katsuhisa Tanaka,et al. Inversion symmetry breaking by oxygen octahedral rotations in the Ruddlesden-Popper NaRTiO4 family. , 2014, Physical review letters.
[68] S. N. Ruddlesden,et al. New compounds of the K2NIF4 type , 1957 .
[69] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[70] C. Fennie,et al. Interface control of emergent ferroic order in Ruddlesden-Popper Sr(n+1)Ti(n)O(3n+1). , 2011, Physical review letters.
[71] G. Kresse,et al. Ab initio molecular dynamics for liquid metals. , 1993 .
[72] F. Lechermann,et al. Nature of the Mott transition in Ca2RuO4. , 2010, Physical review letters.
[73] Pierre Geurts,et al. Supervised learning with decision tree-based methods in computational and systems biology. , 2009, Molecular bioSystems.