The helium atom in a strong magnetic field

We investigate the electronic structure of the helium atom in a magnetic field b etween B=0 and B=100a.u. The atom is treated as a nonrelativistic system with two interactin g electrons and a fixed nucleus. Scaling laws are provided connecting the fixed-nucleus Hamiltonia n to the one for the case of finite nuclear mass. Respecting the symmetries of the electronic Ham iltonian in the presence of a magnetic field, we represent this Hamiltonian as a matrix with res pect to a two-particle basis composed of one-particle states of a Gaussian basis set. The corresponding generalized eigenvalue problem is solved numerically, providing in the present paper results for vanish ing magnetic quantum number M=0 and even or odd z-parity, each for both singlet and triplet spin symmetry. Total electronic energies of the ground state and the first few excitations in each su bspace as well as their one-electron ionization energies are presented as a function of the magnetic fie ld, and their behaviour is discussed. Energy values for electromagnetic transitions within the M=0 sub space are shown, and a complete table of wavelengths at all the detected stationary points with respect to their field dependence is given, thereby providing a basis for a comparison with observed ab sorption spectra of magnetic white dwarfs.Comment: 21 pages, 4 Figures, acc.f.publ.in J.Phys.

Hydrogen atom moving across a strong magnetic field: analytical approximations

Analytical approximations are constructed for binding energies, quantum-mechanical sizes and oscillator strengths of main radiative transitions of hydrogen atoms arbitrarily moving in magnetic fields 10^{12}-10^{13} G. Examples of using the obtained approximations for determination of maximum transverse velocity of an atom and for evaluation of absorption spectra in magnetic neutron star atmospheres are presented.Comment: 17 pages, 3 figures, 5 tables, LaTeX with IOP style files (included). In v.2, Fig.1 and Table 5 have been corrected. In v.3, a misprint in the fit for oscillator strengths, Eq.(21), has been correcte

The ground state of the Lithium atom in strong magnetic fields

The ground and some excited states of the Li atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^8 T. With increasing field strength the ground state undergoes two transitions involving three different electronic configurations: for weak fields the ground state configuration arises from the field-free 1s^22s configuration, for intermediate fields from the 1s^22p_{-1} configuration and in high fields the 1s2p_{-1}3d_{-2} electronic configuration is responsible for the properties of the atom. The transition field strengths are determined. Calculations on the ground state of the Li+ ion allow us to describe the field-dependent ionization energy of the Li atom. Some general arguments on the ground states of multi-electron atoms in strong magnetic fields are provided.Comment: 11 pages, 6 figures, submitted to Physical Review

The ground state of the carbon atom in strong magnetic fields

The ground and a few excited states of the carbon atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^9 T. With increasing field strength the ground state undergoes six transitions involving seven different electronic configurations which belong to three groups with different spin projections S_z=-1,-2,-3. For weak fields the ground state configuration arises from the field-free 1s^2 2s^2 2p_0 2p_{-1}, S_z=-1 configuration. With increasing field strength the ground state involves the four S_z=-2 configurations 1s^22s2p_0 2p_{-1}2p_{+1}, 1s^22s2p_0 2p_{-1}3d_{-2}, 1s^22p_0 2p_{-1}3d_{-2}4f_{-3} and 1s^22p_{-1}3d_{-2}4f_{-3}5g_{-4}, followed by the two fully spin polarized S_z=-3 configurations 1s2p_02p_{-1}3d_{-2}4f_{-3}5g_{-4} and 1s2p_{-1}3d_{-2}4f_{-3}5g_{-4}6h_{-5}. The last configuration forms the ground state of the carbon atom in the high field regime \gamma>18.664. The above series of ground state configurations is extracted from the results of numerical calculations for more than twenty electronic configurations selected due to some general energetical arguments.Comment: 6 figures,acc. Phys.Rev.

Charge transfer-induced Lifshitz transition and magnetic symmetry breaking in ultrathin CrSBr crystals

Ultrathin CrSBr flakes are exfoliated \emph{in situ} on Au(111) and Ag(111) and their electronic structure is studied by angle-resolved photoemission spectroscopy. The thin flakes' electronic properties are drastically different from those of the bulk material and also substrate-dependent. For both substrates, a strong charge transfer to the flakes is observed, partly populating the conduction band and giving rise to a highly anisotropic Fermi contour with an Ohmic contact to the substrate. The fundamental CrSBr band gap is strongly renormalized compared to the bulk. The charge transfer to the CrSBr flake is substantially larger for Ag(111) than for Au(111), but a rigid energy shift of the chemical potential is insufficient to describe the observed band structure modifications. In particular, the Fermi contour shows a Lifshitz transition, the fundamental band gap undergoes a transition from direct on Au(111) to indirect on Ag(111) and a doping-induced symmetry breaking between the intra-layer Cr magnetic moments further modifies the band structure. Electronic structure calculations can account for non-rigid Lifshitz-type band structure changes in thin CrSBr as a function of doping and strain. In contrast to undoped bulk band structure calculations that require self-consistent $GW$ theory, the doped thin film properties are well-approximated by density functional theory if local Coulomb interactions are taken into account on the mean-field level and the charge transfer is considered

Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking

Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare standard downfolding techniques with the best-possible ground-truth estimates for charge-neutral excited state energies and charge densities using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double counting correction diminishes the quality. Background screening to the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.Comment: 15 pages (+8 pages Supplemental Material), 8 figure

High-resolution ptychographic imaging at a seeded free-electron laser source using OAM beams

Electromagnetic waves possessing orbital angular momentum (OAM) are powerful tools for applications in optical communications, new quantum technologies and optical tweezers. Recently, they have attracted growing interest since they can be harnessed to detect peculiar helical dichroic effects in chiral molecular media and in magnetic nanostructures. In this work, we perform single-shot per position ptychography on a nanostructured object at a seeded free-electron laser, using extreme ultraviolet OAM beams of different topological charge order $\ell$ generated with spiral zone plates. By controlling $\ell$, we demonstrate how the structural features of OAM beam profile determine an improvement of about 30% in image resolution with respect to conventional Gaussian beam illumination. This result extends the capabilities of coherent diffraction imaging techniques, and paves the way for achieving time-resolved high-resolution (below 100 nm) microscopy on large area samples.Comment: M. Pancaldi and F. Guzzi contributed equally to this wor