In this work, we present the analytical solutions of Dirac equation for modified Kratzer potential in the pseudospin and spin symmetry limits using the formula method. The energies of the pseudospin and spin symmetry limit are obtained analytically and numerically. The numerical values are compared with those obtained in literature. Furthermore, we study the thermodynamic properties of some diatomic molecules within the nonrelativistic spin symmetry limits.
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http://dx.doi.org/10.1016/j.heliyon.2021.e08023 | DOI Listing |
J Am Chem Soc
January 2025
Materials Department, University of California, Santa Barbara, Santa Barbara, California 93106, United States.
The insulating transition metal nitride CaCrN consists of sheets of triangular [CrN] units with symmetry that are connected via quasi-1D zigzag chains. Due to strong covalency between Cr and N, Cr ions are unusually low-spin, and = 1/2. Magnetic susceptibility measurements reveal dominant quasi-1D spin correlations with very large nearest-neighbor antiferromagnetic exchange = 340 K and yet no sign of magnetic order down to = 0.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Ronin Institute, Montclair, New Jersey 07043, USA.
The Rashba effect in a nonmagnetic condensed-matter system is described by the reduction of point-group symmetries. The inversion, two-fold rotation, and reflection symmetries transforming the wavevector to - are identified as the origin of a degenerate state according to the time-reversal symmetry. The lack of these symmetries in a bulk system or the breaking of these in a surface system is then identified as the origin of a nondegenerate state.
View Article and Find Full Text PDFPhotochem Photobiol
January 2025
Institute of Physiologically Active Compounds at Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences (IPAC RAS), Chernogolovka, Russia.
Recently (Photochem Photobiol. 2023;100:1277-1289. doi:10.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, SE-10691, Stockholm, Sweden.
Non-trivial band topology along with magnetism leads to different novel quantum phases. When time-reversal symmetry is broken in three-dimensional topological insulators (TIs) through, e.g.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Density functional approximations can reduce the spin symmetry breaking observed for self-consistent field (SCF) solutions compared to Hartree-Fock theory, but the amount of exact Hartree-Fock (HF) exchange appears to be a key determinant in broken symmetry. To elucidate the precise role of exact exchange, we investigate the energy landscape of unrestricted Hartree-Fock and Kohn-Sham density functional theory for benzene and square cyclobutadiene, which provide paradigmatic examples of closed-shell and open-shell electronic structures, respectively. We find that increasing the amount of exact exchange leads to more local SCF minima, which can be characterized as combinatorial arrangements of unpaired electrons in the carbon π system.
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