Keyword

Born effective charges

Description: Tensor quantities in condensed matter physics that describe changes in a material’s polarization in response to atomic displacements.

Primary topic: Thermal properties of materials (68%)

OpenAlex ID: keywords/born-effective-charges

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

1997 · Xavier Gonze, Changyol Lee · Physical review. B, Condensed matter · 3,413

Macroscopic polarization in crystalline dielectrics: the geometric phase approach

1994 · Raffaele Resta · Reviews of Modern Physics · 2,547

The General Utility Lattice Program ( GULP )

2003 · Julian D. Gale, Andrew L. Rohl · Molecular Simulation · 2,262

The origin of ferroelectricity in magnetoelectric YMnO3

2004 · Bas B. Van Aken, Thomas T.M. Palstra, et al. · Nature Materials · 1,247

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Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory

2005 · Xifan Wu, David Vanderbilt, et al. · Physical Review B · 918

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Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites

2000 · L. Bellaiche, David Vanderbilt · Physical review. B, Condensed matter · 905

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Recent developments in the ABINIT software package

2016 · X. Gonze, F. Jollet, et al. · Computer Physics Communications · 895

Infrared Lattice Vibrations and Free-Electron Dispersion in GaN

1973 · A. S. Barker, M. Ilegems · Physical review. B, Solid state · 745

First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide

2002 · Xinyuan Zhao, David Vanderbilt · Physical review. B, Condensed matter · 722

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Theoretical investigation of magnetoelectric behavior in Bi Fe O 3

2006 · P. Ravindran, R. Vidya, et al. · Physical Review B · 670

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Dynamical atomic charges: The case of AB O 3 compounds

1998 · Ph. Ghosez, J.-P. Michenaud, et al. · Physical review. B, Condensed matter · 581

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Theory of the electric polarization in crystals

1992 · R. Resta · Ferroelectrics · 553

Phonons and lattice dielectric properties of zirconia

2002 · Xinyuan Zhao, David Vanderbilt · Physical review. B, Condensed matter · 544

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High-pressure Raman spectroscopy study of wurtzite ZnO

2002 · Fredéric Decremps, Julio Pellicer-Porres, et al. · Physical review. B, Condensed matter · 535

Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

2015 · Anna J. Lehner, Douglas H. Fabini, et al. · Chemistry of Materials · 507

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Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory

1992 · Xavier Gonze, Douglas C. Allan, et al. · Physical Review Letters · 484

Ab initioMolecular Dynamics in a Finite Homogeneous Electric Field

2002 · P. Umari, Alfredo Pasquarello · Physical Review Letters · 400

Towards a quantum theory of polarization in ferroelectrics: The case of KNbO 3

1993 · R. Resta, M. Posternak, et al. · Physical Review Letters · 372

First-principles study on electronic and elastic properties of BN, AlN, and GaN

1998 · Kazuhiro Shimada, Takayuki Sota, et al. · Journal of Applied Physics · 370

A Comparative Study of Lattice Dynamics of Three- and Two-Dimensional MoS 2

2011 · C. Ataca, M. Topsakal, et al. · The Journal of Physical Chemistry C · 353

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First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb

2003 · U. V. Waghmare, N. A. Spaldin, et al. · Physical review. B, Condensed matter · 347

Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study

2009 · Yi Zhang, Xuezhi Ke, et al. · Physical Review B · 322

First-principles study on lithium borohydride LiBH4

2004 · Kazutoshi Miwa, Nobuko Ohba, et al. · Physical Review B · 291

Ab initiolattice dynamics of BN and AlN: Covalent versus ionic forces

1997 · Krystian Karch, Friedhelm Bechstedt · Physical review. B, Condensed matter · 261

Theoretical and experimental investigation of Raman modes, ferroelectric and dielectric properties of relaxor Na0.5Bi0.5TiO3

2013 · Manish K. Niranjan, T. Karthik, et al. · Journal of Applied Physics · 247

Works count: 3,297

Citation count: 41,280