73 citations · 525 across the 30 of their papers we have counts for
31 papers
Level ordering in the linear dynamic Jahn-Teller model
Naoya Iwahara
The ground level of the linear dynamic Jahn-Teller model has long been believed to be the doublet with vibronic angular momentum . We prove that, for…
Coupled-cluster study of dynamic Jahn-Teller effect in a W antifluorite
Teruki Matsuzaki, Liviu F. Chibotaru, Maristella Alessio +1
In correlated insulators, the interplay among coexisting charge, spin, orbital, and lattice degrees of freedom gives rise to rich quantum phenomena, while unraveling the interplay…
Coupled-cluster approach to vibronic effects in resonant inelastic x-ray scattering of quantum materials: Application to a rhenium oxide
Teruki Matsuzaki, Liviu F. Chibotaru, Maristella Alessio +1
First-principles analysis of the spectroscopic signatures of correlated quantum materials poses significant challenges due to the interplay between spin-orbit and vibronic coupling…
Breakdown of broken-symmetry approach to exchange interaction
Naoya Iwahara, Zhishuo Huang, Akseli Mansikkamäki +1
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT…
First-principles derivation of elastic interaction between Jahn-Teller centers in crystals via lattice Green's functions
Zhishuo Huang, Naoya Iwahara, Liviu F. Chibotaru
Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of thes…
Vibronic effect on resonant inelastic x-ray scattering in cubic iridium hexahalides
Naoya Iwahara, Wataru Furukawa
In resonant inelastic x-ray scattering (RIXS) spectra of KIrCl, the peak for the multiplet states shows a splitting that resembles non-cubic crystal-field effect al…
Vibronic excitations in resonant inelastic x-ray scattering spectra of KRuCl
Naoya Iwahara, Shouta Shikano
We present the fingerprints of dynamic Jahn-Teller effect in resonant inelastic x-ray scattering (RIXS) spectra of KRuCl. We determined the dynamic Jahn-Teller model Hamilt…
Vibronic order and emergent magnetism in cubic double perovskites
Naoya Iwahara, Liviu F. Chibotaru
The synergistic interplay of different interactions in materials leads to the emergence of novel quantum phenomena. Spin-orbit and vibronic couplings usually counteract each other,…
Jahn-Teller effect in cubic fullerides AC
Zhishuo Huang, Munirah D. Albaqami, Tohru Sato +2
Compared to isolated C ions, characterized by a threedimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Te…
Multipolar exchange interaction and complex order in insulating lanthanides
Naoya Iwahara, Zhishuo Huang, Ivo Neefjes +1
In insulating lanthanides, unquenched orbital momentum and weak crystal-field (CF) splitting of the atomic multiplet at lanthanide ions result in a highly ranked (multipolar) e…
Yu-Shiba-Rusinov bands in ferromagnetic superconducting diamond
Gufei Zhang, Tomas Samuely, Naoya Iwahara +11
The combination of different exotic properties in materials paves the way for the emergence of their new potential applications. An example is the recently found coexistence of the…
Broken symmetry approach for the evaluation of exchange coupling constants
Akseli Mansikkamäki, Zhishou Huang, Naoya Iwahara +1
The applicability of a broken symmetry version of the approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H m…
Ferromagnetic kinetic exchange interaction in magnetic insulators
Zhishuo Huang, Dan Liu, Akseli Mansikkamäki +3
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridgi…
-pseudospin states and the crystal field of cubic systems
Naoya Iwahara, Liviu Ungur, Liviu F. Chibotaru
Theory of -pseudospin for element in cubic environment is developed. By fulfilling the symmetry requirements and the adiabatic connection to atomic limit, the crysta…
Quadratic Jahn-Teller effect of fullerene anions
Dan Liu, Yasuyuki Niwa, Naoya Iwahara +2
The quadratic Jahn-Teller effect of C ( 1-5) is investigated from the first principles. Employing the density functional theory calculations with hybrid functional,…
Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides
Yuki Matsuda, Naoya Iwahara, Katsumi Tanigaki +1
The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, t…
Spin-orbital-lattice entangled states in cubic double perovskites
Naoya Iwahara, Veacheslav Vieru, Liviu F. Chibotaru
Interplay of spin-orbit coupling and vibronic coupling on heavy site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-o…
Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd@C] and [Gd@C]
Akseli Mansikkamäki, Alexey A. Popov, Qingming Deng +2
The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd@C] (1) and [Gd$_…
Berry phase of adiabatic electronic configurations in fullerene anions
Naoya Iwahara
The selection rule on vibronic angular momentum of Jahn-Teller problem ( 1-5) is reinvestigated. It is shown that among three adiabatic orbitals only t…
Dynamical Jahn-Teller effect of fullerene anions
Dan Liu, Naoya Iwahara, Liviu F. Chibotaru
The dynamical Jahn-Teller effect of C anions ( 1-5) is studied using the numerical diagonalization of the linear Jahn-Teller Hamiltonian with the…
Vibronic coupling in C anion revisited: Precise derivations from photoelectron spectra and DFT calculations
Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka +1
The vibronic coupling constants of C are derived from the photoelectron spectrum measured by Wang {\it et al}. [X. B. Wang, H. K. Woo, and L. S. Wang, J. Chem. Phys., {\bf…
Mechanisms of localization in isotope-substituted dynamical Jahn-Teller systems
Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka +1
The mechanisms of localization of Jahn-Teller deformations and vibronic wavefunctions in isotope substituted dynamical Jahn-Teller systems are elucidated. It is found that the loca…
Zeeman interaction and Jahn-Teller effect in multiplet
Naoya Iwahara, Veacheslav Vieru, Liviu Ungur +1
We present a thorough analysis of the interplay of magnetic moment and the Jahn-Teller effect in the cubic multiplet. We find that in the presence of dynamical Jahn-Teller ef…
Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides
Naoya Iwahara, Liviu F. Chibotaru
Alkali-doped fullerides AC show a remarkably wide range of electronic phases in function of A= Li, Na, K, Rb, Cs and the degree of doping, . While the presence of…