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Ferroelectrics Volume 150, 1993 - Issue 1
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Original Articles

A self consistent atomic deformation model for total energy calculations: Application to ferroelectrics

L. L. Boyer Complex Systems Theory Branch, Naval Research Laboratory, Washington, D. C., USA
&
M. J. Mehl Complex Systems Theory Branch, Naval Research Laboratory, Washington, D. C., USA
Pages 13-24 | Published online: 15 Mar 2011

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MartínA. Mosquera & Adam Wasserman. (2013) Partition density functional theory and its extension to the spin-polarized case. Molecular Physics 111:4, pages 505-515.
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S.A. Prosandeyev & A.I. Riabchinski. (1997) A simple model of the electronic polarization in the perovskite family oxides. Ferroelectrics 198:1, pages 115-119.
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B.P. Burton, R.P. McCormack, B.H. Toby & E.K. Goo. (1997) Cation ordering in some ABO3 perovskites. Ferroelectrics 194:1, pages 187-206.
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L.L. Boyer, H.T. Stokes & M.J. Mehl. (1997) Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model. Ferroelectrics 194:1, pages 173-186.
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L. L. Boyer, H. T. Stokes & M. J. Mehl. (1995) Self-Consistent potential induced breathing model calculations for longitudinal modes in MgO. Ferroelectrics 164:1, pages 177-181.
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Articles from other publishers (20)

Adam Wasserman & Michele Pavanello. (2020) Quantum embedding electronic structure methods. International Journal of Quantum Chemistry 120:21.
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Adam Wasserman, Jonathan NafzigerKaili Jiang, Min-Cheol KimEunji SimKieron Burke. (2017) The Importance of Being Inconsistent. Annual Review of Physical Chemistry 68:1, pages 555-581.
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Tomasz A. Wesolowski, Sapana Shedge & Xiuwen Zhou. (2015) Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure. Chemical Reviews 115:12, pages 5891-5928.
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Jonathan Nafziger & Adam Wasserman. (2014) Density-Based Partitioning Methods for Ground-State Molecular Calculations. The Journal of Physical Chemistry A 118:36, pages 7623-7639.
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André Severo Pereira Gomes & Christoph R. Jacob. (2012) Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems. Annual Reports Section "C" (Physical Chemistry) 108, pages 222.
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Chen Huang & Emily A. Carter. (2011) Potential-functional embedding theory for molecules and materials. The Journal of Chemical Physics 135:19.
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L. L. Boyer, H. T. Stokes, M. M. Ossowski & M. J. Mehl. (2008) Self-consistent atomic deformation method for application of density functional theory. Physical Review B 78:4.
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A. van de Walle & G. Ceder. (2002) The effect of lattice vibrations on substitutional alloy thermodynamics. Reviews of Modern Physics 74:1, pages 11-45.
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H. T. Stokes, C. Sadate, D. M. Hatch, L. L. Boyer & M. J. Mehl. (2002) Analysis of the ferroelectric phase transition in by group theoretical methods and first-principles calculations . Physical Review B 65:6.
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Vadim S. Urusov. (2000) Comparison of Semi-Empirical and Ab Initio Calculations of the Mixing Properties of MO–M′O Solid Solutions. Journal of Solid State Chemistry 153:2, pages 357-364.
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W. N. Mei, L. L. Boyer, M. J. Mehl, M. M. Ossowski & H. T. Stokes. (2000) Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities. Physical Review B 61:17, pages 11425-11431.
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R. McCormack & Benjamin P. Burton. (1997) Modeling phase stability in perovskites. Computational Materials Science 8:1-2, pages 153-160.
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A.F. Kohan & G. Ceder. (1997) Calculation of total energies in multicomponent oxides. Computational Materials Science 8:1-2, pages 142-152.
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M.J. Mehl, H.T. Stokes & L.L. Boyer. (1996) Development of a Kohn-Sham like potential in the self-consistent atomic deformation model. Journal of Physics and Chemistry of Solids 57:10, pages 1405-1407.
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Harold T. Stokes, L. L. Boyer & M. J. Mehl. (1996) Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids. Physical Review B 54:11, pages 7729-7736.
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Patrick D. Tepesch, Adrian F. Kohan, Gerardo D. Garbulsky, Gerbrand Ceder, Crystal Coley, Harold T. Stokes, Larry L. Boyer, Michael J. Mehl, Benjamin P. Burton, Kyeongjae Cho & John Joannopoulos. (2005) A Model to Compute Phase Diagrams in Oxides with Empirical or First‐Principles Energy Methods and Application to the Solubility Limits in the CaO–MgO System. Journal of the American Ceramic Society 79:8, pages 2033-2040.
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A. F. Kohan & G. Ceder. (1996) Tight-binding calculation of formation energies in multicomponent oxides: Application to the MgO-CaO phase diagram. Physical Review B 54:2, pages 805-811.
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R. McCormack & Benjamin P. Burton. (2011) Modeling Phase Stability in a(B 1/3 B' 2/3 )O 3 Perovskites . MRS Proceedings 453.
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G. Ceder, P. D. Tepesch, G. D. Garbulsky & A. F. Kohan. 1996. Theory and Applications of the Cluster Variation and Path Probability Methods. Theory and Applications of the Cluster Variation and Path Probability Methods 187 201 .
. (1995) Workshop on thermodynamic models and data for pure elements and other endmembers of solutions. Calphad 19:4, pages 537-553.
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