Related papers: Accurate evaluation of magnetic coupling between a…
We implement the ab initio no-core shell model approach to study neutron-rich $^{18}$C, $^{19}$C and $^{20}$C isotopes. For this purpose, we employ charge-dependent Bonn 2000 (CDB2K), inside non-local outside Yukawa (INOY) and chiral…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
Exchange interactions up to fourth nearest neighbor are shown within a classical local-moment Heisenberg approach to be important to model inelastic neutron scattering data on the fcc kagome antiferromagnet IrMn$_3$. Spin wave frequencies…
A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of $^{14}$NH$_3$, $^{15}$NH$_3$, $^{14}$ND$_3$, and $^{15}$ND$_3$ is carried out variationally using the TROVE approach. Variational calculations…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
We merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multi-reference in-medium similarity renormalization group (IM-SRG) to define a new many-body approach for the comprehensive description of…
We present a computational investigation of the intramolecular exchange coupling in [LnPc$_2$]$^0$ (Ln = Tb, Dy, Ho, and Er) between the Ln$^{3+}$ 4f electrons and the spin-1/2 radical on the phthalocyanine ligands. A series of ab initio…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
We propose a new mechanism of indirect exchange interaction, which can be responsible for the ferromagnetic ordering in Mn-doped semiconductors (like GaMnAs) at low carrier concentration. The mechanism is based on the interplay of the…
We propose a scheme for constructing classical spin Hamiltonians from Hunds coupled spin-fermion models in the limit J_H/t \to \infinity. The strong coupling between fermions and the core spins requires self-consistent calculation of the…
Antiferromagnetic transition metal oxides are an established and widely studied materials system in the context of spin-based electronics, commonly used as passive elements in exchange bias-based memory devices. Currently, major interest…
The competition between kinematic, relativistic and Coulombic interactions in iridium-based oxides has spurred intense experimental and theoretical investigations regarding the electronic structure and magnetism. We argue here that the…
The description of nuclei starting from the constituent nucleons and the realistic interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of the nuclear forces, with two-, three- and…
Photoirradiation effects in correlated electrons coupled with localized spins are studied based on the extended double-exchange model. In particular, we examine melting of an antiferromagnetic (AFM) charge order insulating state by varying…
To determine the strength of essential electronic and magnetic interactions in the iridates Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$ - potential platforms for high-temperature superconductivity - we use many-body techniques from wavefunction-based…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
In this proceeding, recent theoretical investigations by the authors on the multiferroic $R$MnO$_3$ perovskites are briefly reviewed at first. Using the double-exchange model, the realistic spiral spin order in undoped manganites such as…
Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, realistic interactions with greatly improved links to Quantum Chromodynamics, the advent of high performance computing, and…
We report on the observation of an elementary exchange process in an optically trapped ultracold sample of atoms and Feshbach molecules. We can magnetically control the energetic nature of the process and tune it from endoergic to exoergic,…