Energy Spectra,
                    g
                    Factors and Their Pressure-Induced and/or Thermal Shifts of SrTiO
                    3
                    :Cr
                    3+
                    and SrTiO
                    3
                    :Mn
                    4+
                    II: Pressure Effects on Ground-State
                    g
                    Factor and Splittings of $t_2^3{}^2E$ and $t_2^3{}^4A_2$ of SrTiO
                    3
                    :Cr
                    3+

Davidson potentials of the form β^2 + β0^4/β^2, when used in the original Bohr Hamiltonian for γ-independent potentials bridge the U(5) and 0(6) symmetries. Using a variational procedure, we determine for each value of angular momentum L the value of β0 at which the derivative of the energy ratio RL = E(L)/E(2) with respect to β0 has a sharp maximum, the collection of RL values at these points forming a band which practically coincides with the ground state band of the E(5) model, corresponding to the critical point in the shape phase transition from U(5) to Ο(6). The same potentials, when used in the Bohr Hamiltonian after separating variables as in the X(5) model, bridge the U(5) and SU(3) symmetries, the same variational procedure leading to a band which practically coincides with the ground state band of the X(5) model, corresponding to the critical point of the U(5) to SU(3) shape phase transition. A new derivation of the Holmberg-Lipas formula for nuclear energy spectra is obtained as a by-product.

Download Full-text

Theoretical Calculation of Hyperfine Structures and g-factors of Ground State of Mercuric Fluoride Molecule

Acta Optica Sinica ◽

10.3788/aos201737.0902001 ◽

2017 ◽

Vol 37 (9) ◽

pp. 0902001

Author(s):

郝美 Hao Mei ◽

汪海玲 Wang Hailing ◽

印建平 Yin Jianping

Keyword(s):

Theoretical Calculation ◽

Ground State ◽

Hyperfine Structures ◽

G Factors

Download Full-text

Pressure Effects on the Magnetic Phase Diagram of the CeNMSb2 (NM: Au and Ag): A DFT Study

Materials ◽

10.3390/ma13102237 ◽

2020 ◽

Vol 13 (10) ◽

pp. 2237

Author(s):

Mowafaq Mohammad Alsardia ◽

Jaekyung Jang ◽

Joo Yull Rhee

Keyword(s):

Ground State ◽

Noble Metals ◽

Easy Axis ◽

Magnetic Phase ◽

Magnetic Phase Diagram ◽

Pressure Effects ◽

Spin Orbit ◽

Magnetic Ground State ◽

Magnetic Easy Axis ◽

Spin Orbit Interactions

We explore the influence of pressure on the magnetic ground state of the heavy-fermion antiferromagnet (ferromagnet) CeAuSb 2 (CeAgSb 2 ) using first-principles calculations. The total-energy differences obtained by including the spin-orbit interactions and the on-site Coulomb potential for the Ce-derived 4f-orbitals are necessary to realize the accurate magnetic ground state of CeNMSb 2 (NM: Au and Ag). According to our results, the appearance of a new magnetic phase of CeAuSb 2 (CeAgSb 2 ) at the pressure of 2.1 GPa (3.5 GPa) is due to the rotation of the magnetic easy axis from the <001> to the <100> direction. Additionally, our data confirm that CeAgSb 2 is antiferromagnetic (AFM) above a critical pressure P c , and such a tendency is expected for CeAuSb 2 and remains to be seen. Through the spin-orbit-coupling Hamiltonian and detailed information on the occupation of individual 4f-orbitals of the Ce atom obtained by the electronic-structure calculations, we can deduce the rotation of the magnetic easy axis upon the application of pressure. According to the present and previous studies, the differences among the magnetic properties of CeNMSb 2 (NM: Cu, Ag and Au) compounds are not due to the different noble metals, but due to the subtle differences in the relative position of Ce atoms and, in turn, different occupations of Ce 4f-orbitals.

Download Full-text

Theoretical Studies of Energy Spectra and g Factors of Cr 3+ -Doped YAl 3 (BO 3 ) 4

Communications in Theoretical Physics ◽

10.1088/0253-6102/45/6/031 ◽

2006 ◽

Vol 45 (6) ◽

pp. 1121-1125 ◽

Cited By ~ 3

Author(s):

Zhang Ji-Ping ◽

Chen Gang ◽

Zhou Hua-Bin

Keyword(s):

Energy Spectra ◽

Theoretical Studies ◽

G Factors

Download Full-text

Untersuchung von einfachen π-Elektronensystemen mit Hilfe von Elektronenspin-Resonanz und Polarographie

Zeitschrift für Naturforschung A ◽

10.1515/zna-1965-0901 ◽

1965 ◽

Vol 20 (9) ◽

pp. 1093-1102

Author(s):

K. Möbius

Keyword(s):

Free Radicals ◽

Simple Model ◽

Molecular Orbital ◽

Linear Correlation ◽

Experimental Methods ◽

Subsequent Paper ◽

G Factor ◽

Experimental Part ◽

Theoretical Part ◽

G Factors

It was the intention of this study to test the molecular orbital approximations of HÜCKEL and McLACHLAN by means of the experimental methods of EPR and polarography. In the experimental part problems are discussed as to electrolytic generation of free radicals and as to the ERP method with g-factors being measured with an accuracy of ± 2 ppm. In the theoretical part the molecular orbital theories of HÜCKEL and MCLACHLAN are summerized with particular regard to quantities which can be measured by EPR and polarography. A simple model of a σ → π → σ* excitation is developed which predicts a linear correlation between g-factor shift and π-energy of the lowest half-filled orbital. The validity of the model is discussed in terms of the g-factor theory recently deduced by STONE. The results of the experiments are presented in a subsequent paper.

Download Full-text