Influence of Dispersion Interactions on the Polymorphic Stability of Crystalline Oxides
暂无分享,去创建一个
[1] S. Jana,et al. Correct Structural Phase Stability of FeS2, TiO2, and MnO2 from a Semilocal Density Functional , 2021 .
[2] A. Otero-de-la-Roza,et al. Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries. , 2020, The Journal of chemical physics.
[3] A. Gross,et al. Improved DFT Adsorption Energies with Semiempirical Dispersion Corrections. , 2019, Journal of chemical theory and computation.
[4] Yubo Zhang,et al. Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error. , 2019, The Journal of chemical physics.
[5] C. Bannwarth,et al. A generally applicable atomic-charge dependent London dispersion correction. , 2018, The Journal of chemical physics.
[6] B. Chalamala,et al. Ab Initio Studies of Hydrogen Ion Insertion into β-, R-, and γ-MnO2 Polymorphs and the Implications for Shallow-Cycled Rechargeable Zn/MnO2 Batteries , 2018 .
[7] Bartolomeo Civalleri,et al. Quantum‐mechanical condensed matter simulations with CRYSTAL , 2018 .
[8] Junlin Jia,et al. The electronic properties and enhanced photocatalytic mechanism of TiO 2 hybridized with MoS 2 sheet , 2018 .
[9] A. Baranov,et al. On the thermodynamic aspect of zinc oxide polymorphism: calorimetric study of metastable rock salt ZnO , 2017, 1706.03368.
[10] B. Iversen,et al. Low-Temperature Anharmonicity in Cesium Chloride (CsCl). , 2017, Angewandte Chemie.
[11] A. Benali,et al. Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo , 2016, 1607.07361.
[12] Zhipan Liu,et al. Reaction Network of Layer-to-Tunnel Transition of MnO2. , 2016, Journal of the American Chemical Society.
[13] J. Kitchin,et al. Investigating the Energetic Ordering of Stable and Metastable TiO 2 Polymorphs Using DFT+U and Hybrid Functionals , 2015 .
[14] C. Zicovich-Wilson,et al. The role of long-range van der Waals forces in the relative stability of SiO2-zeolites , 2015 .
[15] K. Berland,et al. van der Waals forces in density functional theory: a review of the vdW-DF method , 2014, Reports on progress in physics. Physical Society.
[16] Jeongnim Kim,et al. Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo. , 2014, The Journal of chemical physics.
[17] S. Grimme,et al. DFT-D3 Study of Some Molecular Crystals , 2014 .
[18] J. Kitchin,et al. Identifying potential BO2 oxide polymorphs for epitaxial growth candidates. , 2014, ACS applied materials & interfaces.
[19] Shang‐Peng Gao,et al. The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs , 2013, 1312.2297.
[20] Kieron Burke,et al. DFT in a nutshell , 2013 .
[21] E. Longo,et al. DFT study with inclusion of the Grimme potential on anatase TiO2: structure, electronic, and vibrational analyses. , 2012, The journal of physical chemistry. A.
[22] S. Grimme,et al. A DFT-D study of structural and energetic properties of TiO2 modifications , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.
[23] Florian Janetzko,et al. Implementation of empirical dispersion corrections to density functional theory for periodic systems , 2012, J. Comput. Chem..
[24] Lan Li,et al. First-principles DFT + U studies of the atomic, electronic, and magnetic structure of α-MnO2 (cryptomelane) , 2012, 1202.0823.
[25] A. Vittadini,et al. 2D vs. 3D titanium dioxide: Role of dispersion interactions , 2011 .
[26] M. E. A. Dompablo,et al. DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs. , 2011, The Journal of chemical physics.
[27] Shun-Li Shang,et al. First-principles study of lattice dynamics and thermodynamics of TiO2 polymorphs. , 2011, Inorganic chemistry.
[28] S. Grimme,et al. On the importance of the dispersion energy for the thermodynamic stability of molecules. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.
[29] J. Conesa,et al. The Relevance of Dispersion Interactions for the Stability of Oxide Phases , 2010 .
[30] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[31] Benjamin J. Morgan,et al. Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations , 2010 .
[32] T. Çagin,et al. Elastic properties and pressure induced transitions of ZnO polymorphs from first-principle calculations , 2009 .
[33] P. Ugliengo,et al. Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite , 2009 .
[34] Bin Wen,et al. Relative stability of nanosized wurtzite and graphitic ZnO from density functional theory , 2008 .
[35] Hangtian Zhu,et al. Birnessite-type MnO2 Nanowalls and Their Magnetic Properties , 2008 .
[36] Alexey A. Sokol,et al. Zinc oxide: A case study in contemporary computational solid state chemistry , 2008, J. Comput. Chem..
[37] Liping Li,et al. One-dimensional α-MnO2: Trapping chemistry of tunnel structures, structural stability, and magnetic transitions , 2007 .
[38] M. V. Ganduglia-Pirovano,et al. Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges , 2007 .
[39] C. Adamo,et al. Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals. , 2007, The Journal of chemical physics.
[40] Lixin Zhang,et al. Structural transformation of ZnO nanostructures , 2007 .
[41] L. Gracia,et al. Density functional theory study of the brookite surfaces and phase transitions between natural titania polymorphs. , 2006, The journal of physical chemistry. B.
[42] B. Amrani,et al. Structural and electronic properties of ZnO under high pressures , 2006 .
[43] Furio Corà *. The performance of hybrid density functionals in solid state chemistry: the case of BaTiO3 , 2005 .
[44] A. Simionovici,et al. Size effects on the structure and phase transition behavior of baddeleyite TiO2 , 2005 .
[45] Stefano Curtarolo,et al. Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys , 2005, cond-mat/0502465.
[46] A. Verbaere,et al. On the structural defects in synthetic γ-MnO2s , 2004 .
[47] Stefan Grimme,et al. Accurate description of van der Waals complexes by density functional theory including empirical corrections , 2004, J. Comput. Chem..
[48] G. Scuseria,et al. Hybrid functionals based on a screened Coulomb potential , 2003 .
[49] G. Ceder,et al. First Principles Study of H-insertion in MnO2 , 2002 .
[50] A. Navrotsky,et al. Energetics of nanocrystalline TiO2 , 2002, Proceedings of the National Academy of Sciences of the United States of America.
[51] H. Makino,et al. Structural characteristics and magnetic properties of λ-MnO2 films grown by plasma-assisted molecular beam epitaxy , 2001 .
[52] Gerbrand Ceder,et al. Layered-to-Spinel Phase Transition in Li x MnO2 , 2001 .
[53] R. Ahuja,et al. Materials science: The hardest known oxide , 2001, Nature.
[54] V. Barone,et al. Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .
[55] S. Suib,et al. A Review of Porous Manganese Oxide Materials , 1998 .
[56] J. N. Reimers,et al. Structure and Magnetism in λ-MnO2. Geometric Frustration in a Defect Spinel , 1998 .
[57] M. Whittingham,et al. Hydrothermal Synthesis and Characterization of KxMnO2·yH2O , 1996 .
[58] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .
[59] M. Causà,et al. Density functional LCAO calculation of periodic systems. A posteriori correction of the Hartree-Fock energy of covalent and ionic crystals , 1994 .
[60] Kumagai Naoki,et al. An Interatomic Potential Model for H2O: Applications to Water and Ice Polymorphs , 1994 .
[61] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[62] J. C. Hunter. Preparation of a new crystal form of manganese dioxide: λ-MnO2 , 1981 .
[63] O. J. Kleppa,et al. Transformation Enthalpies of the TiO2 Polymorphs , 1979 .
[64] M. Horn,et al. Refinement of the structure of anatase at several temperatures , 1972 .
[65] S. Abrahams,et al. Rutile: Normal Probability Plot Analysis and Accurate Measurement of Crystal Structure , 1971 .
[66] O. J. Kleppa,et al. Enthalpy of the Anatase‐Rutile Transformation , 1967 .
[67] J. Hubbard. Electron correlations in narrow energy bands , 1963, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.
[68] E. Lund,et al. The Crystal Structure of Ramsdellite, an Orthorhombic Modification of MnO2. , 1949 .