A transferable representation of the induced multipoles in ionic crystals

A transferable representation of the induced multipoles in ionic crystals

Electronic structure calculations of the induced dipole and quadrupole moments on a fluoride ion at low symmetry sites in a model crystalline environments are described. The results are used to characterize the short range contributions to the induced multipoles on the F- ion that arise from overlap...

Deskribapen osoa

Xehetasun bibliografikoak
Egile Nagusiak:	Domene, C, Fowler, P, Wilson, M, Madden, P
Formatua:	Journal article
Hizkuntza:	English
Argitaratua:	2002

Antzeko izenburuak

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations.
nork: Aguado, A, et al.
Argitaratua: (2003)

Growth of ionic crystals in carbon nanotubes.
nork: Wilson, M, et al.
Argitaratua: (2001)

Nuclear quadrupole coupling of O-17 and S-33 in ionic solids: Invalidation of the Sternheimer model by short-range corrections
nork: Calandra, P, et al.
Argitaratua: (2002)

Application of density functional theory to calculation of in-crystal anionic polarizability
nork: Domene, C, et al.
Argitaratua: (1999)

Ewald summation of electrostatic multipole interactions up to the quadrupolar level
nork: Aguado, A, et al.
Argitaratua: (2003)

Multipole theory of optical spatial dispersion in crystals
nork: Óscar Pozo Ocaña, Ivo Souza
Argitaratua: (2023-05-01)

Windowed multipole representation of R -matrix cross sections
nork: Ducru, Pablo, et al.
Argitaratua: (2023)

A generic ionic potential for the alkaline-earth oxides and the anomalous crystal structure of ZnO
nork: Wilson, M, et al.
Argitaratua: (1997)

Dipole and quadrupole polarization in ionic systems: Ab initio studies
nork: Jemmer, P, et al.
Argitaratua: (1999)

Dipole-induced-dipole polarizabilities of symmetric clusters
nork: Domene, C, et al.
Argitaratua: (2000)

Direct Doppler broadening in Monte Carlo simulations using the multipole representation
nork: Forget, Benoit Robert Yves, et al.
Argitaratua: (2017)

Superconductivity induced by fluctuations of momentum-based multipoles
nork: Shuntaro Sumita, et al.
Argitaratua: (2020-08-01)

Electromagnetic multipole theory for optical nanomaterials
nork: P Grahn, et al.
Argitaratua: (2012-01-01)

'Covalent' effects in 'ionic' systems
nork: Madden, P, et al.
Argitaratua: (1996)

'Covalent' effects in 'ionic' liquids
nork: Madden, P, et al.
Argitaratua: (2000)

'Covalent' effects in 'ionic' liquids
nork: Madden, P, et al.
Argitaratua: (2000)

On supersymmetric multipole ratios
nork: Bogdan Ganchev, et al.
Argitaratua: (2023-02-01)

From first-principles to the properties of ionic materials, via transferable interaction potentials
nork: Madden, P
Argitaratua: (2007)

Multipole polarizability of a nanodimer in optical waves
nork: Grahn P., et al.
Argitaratua: (2013-01-01)

Generalizing the exact multipole expansion: density of multipole modes in complex photonic nanostructures
nork: Majorel Clément, et al.
Argitaratua: (2022-07-01)

On-the-fly Doppler broadening using multipole representation for Monte Carlo simulations on heterogeneous clusters
nork: Xu, Sheng, S.M. Massachusetts Institute of Technology
Argitaratua: (2014)

On the charge density refinement of odd-order multipoles invariant under crystal point group symmetry
nork: Roversi, P, et al.
Argitaratua: (2017)

Cluster Odd-Parity Multipoles by Staggered Orbital Ordering in Locally Noncentrosymmetric Crystals
nork: Satoru Hayami
Argitaratua: (2024-07-01)

Overlap model and ab initio cluster calculations of polarisabilities of ions in solids
nork: Domene, C, et al.
Argitaratua: (1999)

Overlap-model and ab initio cluster calculations of ion properties in distorted environments
nork: Domene, C, et al.
Argitaratua: (2001)

POLARIZATION EFFECTS ON THE STRUCTURE AND DYNAMICS OF IONIC MELTS
nork: Wilson, M, et al.
Argitaratua: (1994)

PHYS 323-From first-principles to the properties of ionic materials, via transferable interaction potentials
nork: Madden, P
Argitaratua: (2006)

Cation polarization and the crystal structure of SnO
nork: Wilson, M, et al.
Argitaratua: (1996)

The optical multipols characteristics dependences
nork: Julija Anilionienė
Argitaratua: (1998-12-01)

Multipole structure of compact objects
nork: H. Quevedo
Argitaratua: (2017-03-01)

On ionic conduction in potassium channels.
nork: Domene, C, et al.
Argitaratua: (2010)

The interpretation of vibrational spectra of ionic melts
nork: Pavlatou, E, et al.
Argitaratua: (1997)

Thermometry in a Multipole Ion Trap
nork: Markus Nötzold, et al.
Argitaratua: (2020-07-01)

POLARIZATION EFFECTS IN IONIC SYSTEMS FROM 1ST PRINCIPLES
nork: Wilson, M, et al.
Argitaratua: (1993)

Effects of source mismatch on multipole Logging
nork: Byun, Joongmoo, et al.
Argitaratua: (2012)

The 'polymeric' structure of BeCl2 from an ionic simulation model
nork: Wilson, M, et al.
Argitaratua: (1997)

Crystal structure and surface relaxation in Cr2O3 with a transferable oxide interaction potential
nork: Rowley, A, et al.
Argitaratua: (1999)

Tailoring the multipoles in THz toroidal metamaterials
nork: Cong, Longqing, et al.
Argitaratua: (2017)

Multipole analysis on protein charge distribution.
nork: Chia, Zhong Yi.
Argitaratua: (2011)

Cluster multipole dynamics in noncollinear antiferromagnets
nork: Takuya Nomoto, et al.
Argitaratua: (2020-02-01)