Search results for "Ground state"
showing 10 items of 928 documents
The potential of the ground state of NaRb
2004
The X$^{1}\Sigma ^{+}$ state of NaRb was studied by Fourier transform spectroscopy. An accurate potential energy curve was derived from more than 8800 transitions in isotopomers $^{23}$Na$^{85}$Rb and $^{23}$Na$^{87}$Rb. This potential reproduces the experimental observations within their uncertainties of 0.003 \rcm to 0.007 \rcm. The outer classical turning point of the last observed energy level ($v''=76$, $J''=27$) lies at $\approx 12.4$ \AA, leading to a energy of 4.5 \rcm below the ground state asymptote.
Circular dichroism in atomic vapors: magnetically induced transitions responsible for two distinct behaviors
2021
Atomic transitions of alkali metals for which the condition $F_e-F_g = \pm2$ is satisfied have null probability in a zero magnetic field, while a giant increase can occur when an external field is applied. Such transitions, often referred to as magnetically-induced (MI) transitions, have received interest because their high probabilities in wide ranges of external magnetic fields which, in some cases, are even higher than that of usual atomic transitions. Previously, the following rule was established: the intensities of MI transitions with $\Delta F=\pm2$ are maximum when using respectively $\sigma^\pm$ radiation. Within the same ground state, the difference in intensity for $\sigma^+$ and…
Spectroscopy of XY2Z2 (C2v) Molecules: A Tensorial Formalism Adapted to the O(3)⊃Td⊃C2v Chain. Application to the Ground State of SO2F2
2002
Abstract A tensorial formalism adapted to the case of quasi-spherical XY 2 Z 2 asymmetric tops such as SO 2 F 2 has been developed as an extension of the usual one for the tetrahedral molecules. We use the O (3)⊃ T d ⊃ C 2 v group chain. All the coupling coefficients and formulas for the computation of matrix elements are given for this chain. Such relations are then deduced in the C 2 v group itself. We also present a development of the Hamiltonian, dipole moment, and polarizability operators for the molecules under consideration using this formalism. These operators are involved in the calculation of the energies and intensities of rovibrational transitions and are essential for spectrum …
Ab initio analysis of magnetic properties of the prototype B20 chiral magnet FeGe
2019
FeGe in the B20 phase is an experimentally well-studied prototypical chiral magnet exhibiting helical spirals, skyrmion lattices and individual skyrmions with a robust length of 70~nm. While the helical spiral ground state can be verified by first-principles calculations based on density functional theory, this feature size could not be reproduced even approximately. To develop a coherent picture of the discrepancy between experiment and theory, we investigate in this work the magnetic properties of FeGe from first-principles using different electronic-structure methods. We study atomistic as well as micromagnetic parameters describing exchange and Dzyaloshinskii-Moriya interactions, and di…
The quantum paraelectric phase of SrTiO$_3$ from first principles
2021
We demonstrate how the quantum paraelectric ground state of SrTiO$_3$ can be accessed via a microscopic $ab~initio$ approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the paraelectric phase even though a classical description would predict a ferroelectric phase. We find that accounting for quantum fluctuations of the lattice and for the strong coupling between the ferroelectric soft mode and lattice elongation is necessary to achieve quantitative agreement with experimental frequency of the ferroelectric soft mode. The temperature dependent properties in SrTiO$_3$ are also well captured by the present microscopic framework.
Magnetic Interactions in BiFeO$_3$: a First-Principles Study
2018
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic ${\mathrm{BiFeO}}_{3}$. Such parameters include the symmetric exchange (SE) couplings and the Dzyaloshinskii-Moriya (DM) interactions up to second-nearest neighbors, as well as the single-ion anisotropy (SIA). All magnetic parameters are obtained not only for the $R3c$ structural ground state, but also for the $R3m$ and $R\overline{3}c$ phases in order to determine the effects of ferroelectricity and antiferrodistortion distortions, respectively, on these magnetic parameters. In particular, two different second-nearest-neighbor…
First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
1998
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect. The absorption energies were calculated by means of the INDO method using the Delta-SCF scheme after a relaxation of atoms surrounding the F center. As an example of another type of point defect in perovskite, an isolated Li impurity in KTaO3 as well as interacting Li pairs are considered in the supercell approach, using the supercells of up to 270 atoms. The off-cente…
Ellipsoidal deformation of vertical quantum dots
1999
Addition energy spectra at 0 T of circular and ellipsoidally deformed few-electron vertical quantum dots are measured and compared to results of model calculations within spin-density functional theory. Because of the rotational symmetry of the lateral harmonic confining potential, circular dots show a pronounced shell structure. With the lifting of the single- particle level degeneracies, even a small deformation is found to radically alter the shell structure leading to significant modifications in the addition energy spectra. Breaking the circular symmetry with deformation also induces changes in the total spin. This "piezo-magnetic" behavior of quantum dots is discussed, and the additio…
Ground-state spin blockade in a single-molecule junction
2019
It is known that the quantum mechanical ground state of a nanoscale junction has a significant impact on its electrical transport properties. This becomes particularly important in transistors consisting of a single molecule. Because of strong electron-electron interactions and the possibility of accessing ground states with high spins, these systems are eligible hosts of a current-blockade phenomenon called a ground-state spin blockade. This effect arises from the inability of a charge carrier to account for the spin difference required to enter the junction, as that process would violate the spin selection rules. Here, we present a direct experimental demonstration of a ground-state spin …
Spin and rotational symmetries in unrestricted Hartree–Fock states of quantum dots
2007
Ground state energies are obtained using the unrestricted Hartree Fock method for up to four interacting electrons parabolically confined in a quantum dot subject to a magnetic field. Restoring spin and rotational symmetries we recover Hund first rule. With increasing magnetic field, crossovers between ground states with different quantum numbers are found for fixed electron number that are not reproduced by the unrestricted Hartree Fock approximation. These are consistent with the ones obtained with more refined techniques. We confirm the presence of a spin blockade due to a spin mismatch in the ground states of three and four electrons.