The most energetically favorable state is AFM configuration. Our theoretical findings surmise that the magnetic moments on Fe sites carry an AFM order. Based on LSDA + U + SO approximation, we infer that the Tb magnetic moments also carry an AFM order, albeit the spin Tb sites in TbO layer...
Crystal field splitting of the 4f 5d electronic configuration of Pr 3+ ions in wide band gap fluoride dielectric crystals KOLLIA Z,CEFALAS A C, et al.Crystal field splitting of the 4f5d electronic configuration of Pr3+ ions in wide band gap fluoride dielectric crystals. ... E Saranto...
These LLs are strongly affected by the stacking configuration and interlayer interactions. The LL spectra do reflect the main features of the zero-field subbands, i.e., the existence of three LL groups, specified onset energies of the three groups, and asymmetric electronic structure. In an ...
One of the major approximations used in correlated methods is the pseudopotential or effective core potential (ECP) approximation29. High-accuracy correlated methods such as configuration interaction (CI) or coupled cluster (CC) are limited by the accuracy of the ECP as it modifies the Hamiltonian....
Some Anomalies For instance, the electron configuration for chromium is [Ar] 4s1 3d5 rather than the expected [Ar] 4s2 3d4. N.B. Copper is another anomaly. Some Anomalies This occurs because the 4s and 3d orbitals are very close in energy. These anomalies occur in f-block atoms, as ...
The arrangement of electrons in the orbitals of an atom is called the electron configuration of the atom. We describe an electron configuration with a symbol that contains three pieces of information (Figure 2): The number of the principal quantum shell, n, The letter that desig...
The electronic configuration of the first excited states of Ni-like Nd. The relevant forbidden transitions are labeled. Energies are from [17]. Ni-like Pr has a similar structure but with energies \approx 45 eV lower Full size image Fig. 2 Integrated x-ray spectra taken at four electron be...
Vibrational circular dichroism (VCD) measurements and density functional theory (DFT) calculations were used to obtain the first definitive assignment of t... TB Freedman,X Cao,RV Oliveira,... - 《Chirality》 被引量: 99发表: 2010年 Assignment of the molecular absolute configuration through the ...
Systematic trends in the semiempirical parameters describing the intraconfiguration transitions have suggested that those for U4+ion are not representative of the light actinide series.关键词: Actinides Semi empirical calculations Doping Electronic structure Single crystals ...
Fig. 1: Structural and electronic properties of TBG supported on hBN. a Schematics of the atomic configuration of TBG/hBN. b Top view of the atomic configuration of TBG/hBN. High-symmetry stacking regions of AAA, ABC, and ACB are marked by red, black, and purple circles. Carbon, boron,...