Generalization of microscopic multipoles and cross-correlated phenomena by their orderings
Hiroaki Kusunose, Satoru Hayami
Abstract
The generalization of the atomic-scale multipoles is discussed. By introducing the augmented multipoles defined in the hybrid orbitals or in the site/bond-cluster, any of electronic degrees of freedom can be expressed in accordance with the crystallographic point group. These multipoles are useful to describe the cross-correlated phenomena, band-structure deformation, and generation of effective spin-orbit coupling due to antiferromagnetic ordering in a systematic and comprehensive manner. Such a symmetry-adapted multipole basis set could be a promising descriptor for materials design and informatics.
Topics & Concepts
Multipole expansionGeneralizationAtomic orbitalSymmetry (geometry)Spin (aerodynamics)Basis (linear algebra)Point (geometry)PhysicsDegrees of freedom (physics and chemistry)Group (periodic table)Cluster (spacecraft)Theoretical physicsQuantum mechanicsComputer scienceMathematicsGeometryMathematical analysisElectronProgramming languageThermodynamicsPhysics of Superconductivity and MagnetismAdvanced Condensed Matter PhysicsElectronic and Structural Properties of Oxides