Structure prediction of aluminum nitride combining data mining and quantum mechanics
暂无分享,去创建一个
Branko Matović | J. C. Schön | J. Zagorac | B. Matović | D. Zagorac | J. Zagorac | Dejan Zagorac | Milena Rosić | Milena Rosić
[1] J. C. Schön,et al. How can Databases assist with the Prediction of Chemical Compounds? , 2014, Zeitschrift fur anorganische und allgemeine Chemie.
[2] S. Umegaki,et al. Modified method of electric‐field induced second‐harmonic generation , 1993 .
[3] C. Tusche,et al. Observation of depolarized ZnO(0001) monolayers: formation of unreconstructed planar sheets. , 2007, Physical review letters.
[4] W. Paszkowicz,et al. Rietveld-refinement study of aluminium and gallium nitrides , 2004 .
[5] J. Briest,et al. Das quasi‐binäre System NiAsNi1,5Sn , 1965 .
[6] R. Dovesi,et al. Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3) , 2006 .
[7] J. C. Schön,et al. Determination of candidate structures for simple ionic compounds through cell optimisation , 1995 .
[8] Alexey A. Sokol,et al. Zinc oxide: A case study in contemporary computational solid state chemistry , 2008, J. Comput. Chem..
[9] Lu,et al. Zinc-blende-wurtzite polytypism in semiconductors. , 1992, Physical review. B, Condensed matter.
[10] S. Benhenda,et al. Interfacial reactions in single-crystal-TiN (100)/Al/polycrystalline-TiN multilayer thin films , 1992 .
[11] J. C. Schön,et al. Prediction of structure candidates for zinc oxide as a function of pressure and investigation of their electronic properties , 2014 .
[12] A. Guinier,et al. Nomenclature of Polytype Structures Report of the International Union of Crystallography Ad-Hoc Committee on the Nomenclature of Disordered, Modulated and Polytype Structures* , 1984 .
[13] H. Nowotny,et al. Das Dreistoffsystem: Molybd?n?Silizium?Kohlenstoff , 1954 .
[14] W. Bragg,et al. The Reflection of X-rays by Crystals , 1913 .
[15] M. R. Wagner,et al. Molecular Precursor Route to a Metastable Form of Zinc Oxide , 2010 .
[16] J. C. Schön,et al. Determination of symmetries and idealized cell parameters for simulated structures , 1999 .
[17] J. C. Schön. Enthalpy Landscapes of the Earth Alkaline Metal Oxides , 2004 .
[18] Fujio Izumi,et al. VESTA: a three-dimensional visualization system for electronic and structural analysis , 2008 .
[19] K. Doll,et al. Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions , 2004, cond-mat/0402666.
[20] M. Durandurdu. Pressure-induced phase transition in AlN: An ab initio molecular dynamics study , 2009 .
[21] J. C. Schön,et al. Stability of alkali metal halide polymorphs as a function of pressure. , 2008, Chemistry, an Asian journal.
[22] J. C. Schön,et al. A New Algorithm for Space-Group Determination , 1998 .
[23] Oliver Ambacher,et al. Growth and applications of Group III-nitrides , 1998 .
[24] Aron Walsh,et al. On the problem of cluster structure diversity and the value of data mining. , 2010, Physical chemistry chemical physics : PCCP.
[25] Jin Cai,et al. Microscopic mechanism of the wurtzite-to-rocksalt phase transition of the group-III nitrides from first principles , 2007 .
[26] Angel Rubio,et al. Theoretical study of the relative stability of structural phases in group-III nitrides at high pressures , 2000 .
[27] K. Doll. Analytical stress tensor and pressure calculations with the CRYSTAL code , 2010 .
[28] J. C. Schön,et al. Identification of promising chemical systems for the synthesis of new materials structure types: An ab initio minimization data mining approach , 2013 .
[29] Dieter Fischer,et al. Investigation of structural relations among the compounds in the ICSD using geometry based comparison techniques , 2012, Structural Chemistry.
[30] K. Doll. Implementation of analytical Hartree-Fock gradients for periodic systems , 2001, physics/0102049.
[31] J. C. Schön,et al. Ab initiostructure prediction for lead sulfide at standard and elevated pressures , 2011 .
[32] H. Nowotny,et al. Die Struktur von TiAs , 1955 .
[33] Yucheng Lan,et al. Blue emission and Raman scattering spectrum from AlN nanocrystalline powders , 2000 .
[34] N. Alsén. Röntgenographische Untersuchung der Kristallstrukturen von Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten Verbindungen , 1925 .
[35] M. Akaishi,et al. High Pressure Synthesis of Rocksalt Type of AlN , 1990 .
[36] M. Jansen,et al. Low-activation solid-state syntheses by reducing transport lengths to atomic scales as demonstrated by case studies on AgNO(3) and AgO. , 2002, Journal of the American Chemical Society.
[37] J. C. Schön,et al. CMPZ– an algorithm for the efficient comparison of periodic structures , 2006 .
[38] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[39] Stefano Curtarolo,et al. Data-Mining-Driven Quantum Mechanics for the Prediction of Structure , 2006 .
[40] James A. Snyder,et al. LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO , 2000 .
[41] Bartolomeo Civalleri,et al. CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals , 2005 .
[42] Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties , 2015 .
[43] C. F. Cline,et al. The crystal structure of -beryllia , 1965 .
[44] B. Monemar,et al. III-V nitrides—important future electronic materials , 1999 .
[45] H. Ishibashi,et al. Electron density distribution in AlN from powder x-ray diffraction data by the maximum-entropy method , 1993 .
[46] Mehmed Kantardzic,et al. Data Mining: Concepts, Models, Methods, and Algorithms , 2002 .
[47] S. Bhoraskar,et al. Understanding the growth of micro and nano-crystalline AlN by thermal plasma process , 2012 .
[48] J. C. Schön,et al. Energy Landscape Investigations Using the Prescribed Path Method in the ZnO System , 2012 .
[49] Bartolomeo Civalleri,et al. Hartree–Fock geometry optimisation of periodic systems with the Crystal code , 2001 .
[50] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[51] Christensen,et al. Calculated structural phase transitions of aluminum nitride under pressure. , 1993, Physical review. B, Condensed matter.
[52] Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions , 2005, physics/0512172.
[53] M. Iwata,et al. Synthesis of purified AlN nano powder by transferred type arc plasma , 2004 .
[54] H. Föppl. Die Kristallstrukturen der Alkaliperoxyde , 1957 .
[55] K. Doll,et al. Structure prediction based on ab initio simulated annealing for boron nitride , 2008, 0810.5476.
[56] Analytical Hartree-Fock gradients for periodic systems , 2000, cond-mat/0011285.
[57] A. Marco Saitta,et al. Unifying description of the wurtzite-to-rocksalt phase transition in wide-gap semiconductors: The effect of d electrons on the elastic constants , 2004 .