1.2k citations · 2.2k across the 25 of their papers we have counts for
25 papers
Anisotropic Coulomb exchange as source of Kitaev and off-diagonal symmetric anisotropic couplings
Pritam Bhattacharyya, Thorben Petersen, Nikolay A. Bogdanov +1
Exchange underpins the magnetic properties of quantum matter. In its most basic form, it occurs through the interplay of Pauli's exclusion principle and Coulomb repulsion, being re…
Sweet spot in the RuCl magnetic system: nearly ideal moments and maximized ratio under pressure
Pritam Bhattacharyya, Liviu Hozoi, Quirin Stahl +2
Maximizing the ratio between Kitaev and residual Heisenberg interactions is a major goal in nowadays research on Kitaev-Heisenberg quantum magnets. Here we investigate Kitaev-Heise…
NaRuO: Kitaev-Heisenberg exchange in triangular-lattice setting
Pritam Bhattacharyya, Nikolay A. Bogdanov, Satoshi Nishimoto +2
Kitaev exchange, a new paradigm in quantum magnetism research, occurs for 90 metal-ligand-metal links, transition ions, and sizable spin-orbit coupling. It is…
Competing spin-orbital singlet states in the 4 honeycomb ruthenate AgLiRuO
T. Takayama, M. Blankenhorn, J. Bertinshaw +25
When spin-orbit-entangled -electrons reside on a honeycomb lattice, rich quantum states are anticipated to emerge, as exemplified by the Kitaev materials. Distinct yet equ…
Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO with fully correlated quantum chemical methods
Vamshi M. Katukuri, Nikolay A. Bogdanov, Ali Alavi
The discovery of superconductivity in hole-doped infinite-layer NdNiO -- a transition metal (TM) oxide that is both isostructural and isoelectronic to cuprate superconductors -…
Combined unitary and symmetric group approach applied to low-dimensional spin systems
Werner Dobrautz, Vamshi M. Katukuri, Nikolay A. Bogdanov +3
A novel combined unitary and symmetric group approach is used to study the spin- Heisenberg model and related Fermionic systems in a spin-adapted representation, using…
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…
A full configuration interaction quantum Monte Carlo study of ScO, TiO and VO molecules
Tonghuan Jiang, Yilin Chen, Nikolay Bogdanov +3
Accurate ab initio calculations of 3d transition metal monoxide molecules have attracted extensive attention because of its relevance in physical and chemical science, as well as t…
Electronic correlations and magnetic interactions in infinite-layer NdNiO
Vamshi M. Katukuri, Nikolay A. Bogdanov, Oskar Weser +2
The large antiferromagnetic exchange coupling in the parent high- cuprate superconductors is believed to play a crucial role in pairing the superconducting carriers. The…
The color center singlet state of oxygen vacancies in TiO
Ji Chen, Nikolay A. Bogdanov, Denis Usvyat +3
Oxygen vacancies are ubiquitous in TiO and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vac…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Spin and orbital dynamics through the metal-to-insulator transition in CdOsO probed with high-resolution RIXS
J. G. Vale, S. Calder, N. A. Bogdanov +9
High-resolution resonant inelastic x-ray scattering (RIXS) measurements (E = 46 meV) have been performed on CdOsO through the metal-to-insulator transition (MIT). A…
New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates
Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma +2
We present ab initio calculations of the superexchange antiferromagnetic spin coupling for two cuprates, SrCuO and LaCuO. Good agreement with experimental estim…
Heavy-mass magnetic modes in pyrochlore iridates due to dominant Dzyaloshinskii-Moriya interaction
Ravi Yadav, Manuel Pereiro, Nikolay A. Bogdanov +5
Materials with strong spin-orbit interactions are presently a main target in the search for systems with novel magnetic properties. Magnetic anisotropies can be very large in such…
Covalency and vibronic couplings make a nonmagnetic j=3/2 ion magnetic
Lei Xu, Nikolay A. Bogdanov, Andrew Princep +3
For 4 and 5 spin-orbit-coupled electron configurations, the notion of nonmagnetic j=3/2 quartet ground state discussed in classical textbooks is at odds with the observed…
Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods
Nikolay A. Bogdanov, Valentina Bisogni, Roberto Kraus +8
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or…
Strongly Gapped Spin-Wave Excitation in the Insulating Phase of NaOsO3
S. Calder, J. G. Vale, N. Bogdanov +13
NaOsO3 hosts a rare manifestation of a metal-insulator transition driven by magnetic correlations, placing the magnetic exchange interactions in a central role. We use resonant ine…
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers
Nikolay A. Bogdanov, Vamshi M. Katukuri, Judit Romhányi +5
A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we s…
Spin-orbit excitation energies, anisotropic exchange, and magnetic phases of honeycomb RuCl3
Ravi Yadav, Nikolay A. Bogdanov, Vamshi M. Katukuri +3
Using quantum chemistry calculations we shed fresh light on the electronic structure and magnetic properties of RuCl3, a proposed realization of the honeycomb Kitaev spin model. It…
Emergent excitation at the magnetic metal-insulator transition in the pyrochlore osmate Cd2Os2O7
S. Calder, J. G. Vale, N. A. Bogdanov +13
The rich physics manifested by 5d oxides falls outside the Mott-Hubbard paradigm used to successfully explain the electronic and magnetic properties of 3d oxides. Much consideratio…
Magnetic state of pyrochlore Cd2Os2O7 emerging from strong competition of ligand distortions and longer-range crystalline anisotropy
Nikolay A. Bogdanov, Rémi Maurice, Ioannis Rousochatzakis +2
By many-body quantum-chemical calculations, we investigate the role of two structural effects - local ligand distortions and the anisotropic Cd-ion coordination - on the magnetic s…
CaIrO3 post-perovskite, a j = 1/2 quasi-one-dimensional antiferromagnet
Nikolay A. Bogdanov, Vamshi M. Katukuri, Hermann Stoll +2
The 5d5 iridate CaIrO3 is isostructural with the post-perovskite phase of MgSiO3, recently shown to occur under extreme pressure in the lower Earth's mantle. It therefore serves as…
Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials
Hsiao-Yu Huang, Nikolay A. Bogdanov, Liudmila Siurakshina +3
With wavefunction-based electronic-structure calculations we determine the Cu d-d excitation energies in quasi-one-dimensional spin-chain and ladder copper oxides. A complete set o…