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Phase Transitions
A Multinational Journal
Volume 52, 1994 - Issue 2-3
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Original Articles

Convergence properties of the supercell approach in the study of local defects in solids

R. Dovesi Department of Inorganic, Physical and Materials Chemistry, University of Torino, via Giuria 5, I-10125, Torino, Italy
&
R. Orlando Department of Inorganic, Physical and Materials Chemistry, University of Torino, via Giuria 5, I-10125, Torino, Italy
Pages 151-167 | Received 22 Jun 1994, Published online: 19 Aug 2006

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Sofia Ponomareva & Alexey A. Shcherbakov. Numerical simulation of the electromagnetic wave reflection from 2D random semi-infinite strongly scattering media. Waves in Random and Complex Media 0:0, pages 1-11.
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Articles from other publishers (12)

Yongjie Lin, Marcello Merli, Paolo Censi, Simon A.T. Redfern, Yue Zhao, Qing-Zhu Yin, Mianping Zheng, Xudong Yu, Yongsheng Zhang, William J. Knapp & Edward T. Tipper. (2024) Experimental and theoretical constraints on lithium isotope fractionation during brine evaporation and halite precipitation. Geochimica et Cosmochimica Acta.
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Gianguido Baldinozzi & Vassilis Pontikis. (2022) Phenomenological potentials for the refractory metals Cr, Mo and W. Journal of Physics: Condensed Matter 34:31, pages 315702.
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Vassilis Pontikis, Gianguido Baldinozzi, Laurence Luneville & David Simeone. (2017) Near transferable phenomenological n -body potentials for noble metals . Journal of Physics: Condensed Matter 29:35, pages 355701.
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A.M. Barb, A.S. Gruia & C.N. Avram. (2013) Modeling of crystal field and spin-Hamiltonian parameters for Ti3+:MgO. Physica B: Condensed Matter 430, pages 64-66.
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A. Blanca‐Romero, M. Berrondo & J. F. Rivas‐Silva. (2010) Kondo‐like resonance in ZnO:Eu. International Journal of Quantum Chemistry 111:14, pages 3831-3840.
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Zucheng Li & Yuanming Pan. (2011) First-principles study of boron oxygen hole centers in crystals: Electronic structures and nuclear hyperfine and quadrupole parameters. Physical Review B 84:11.
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Mario Argeri, Alberto Fraccarollo, Fabio Grassi, Leonardo Marchese & Maurizio Cossi. (2011) Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition. The Journal of Physical Chemistry C 115:23, pages 11382-11389.
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Kevin M. Rosso & Michel Dupuis. (2004) Reorganization energy associated with small polaron mobility in iron oxide. The Journal of Chemical Physics 120:15, pages 7050-7054.
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T. Bredow, R.A. Evarestov & K. Jug. (2000) Implementation of the Cyclic Cluster Model in Hartree-Fock LCAO Calculations of Crystalline Systems. physica status solidi (b) 222:2, pages 495-516.
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Roberto Orlando, Roberto Dovesi, Piero Ugliengo, Carla Roetti & Victor R. Saunders. (1999) A quantum mechanical periodic ab initio approach to materials science: the CRYSTAL program. International Journal of Inorganic Materials 1:2, pages 147-155.
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N.M. Harrison. 1997. Computer Modeling in Inorganic Crystallography. Computer Modeling in Inorganic Crystallography 201 219 .
Roberto Dovesi. 1996. Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials 179 207 .

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