Competition between structural distortion and magnetic moment formation in fullerene C20_{20}

We investigated the effect of on-site Coulomb interactions on the structural and magnetic ground state of the fullerene C$_{20}$ based on density-functional-theory calculations within the local density approximation plus on-site Coulomb corrections (LDA+$U$). The total energies of the high symmetry ($I_{h}$) and distorted ($D_{3d}$) structures of C$_{20}$ were calculated for different spin configurations. The ground state configurations were found to depend on the forms of exchange-correlation potentials and the on-site Coulomb interaction parameter $U$, reflecting the subtle nature of the competition between Jahn-Teller distortion and magnetic instability in fullerene C$_{20}$. While the non-magnetic state of the distorted $D_{3d}$ structure is robust for small $U$, a magnetic ground state of the undistorted $I_{h}$ structure emerges for $U$ larger than 4 eV when the LDA exchange-correlation potential is employed.Comment: 4 figures, 1 tabl

Charge density functional plus UU calculation of lacunar spinel GaM4_4Se8_8 (M = Nb, Mo, Ta, and W)

Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density approximation)$+U$, which has recently been suggested as the more desirable choice than LSDA (local spin density approximation)$+U$, we examine the band structure in comparison with the previous prediction based on the spin-polarized version of functional and with the prototypical $J_\text{eff}$=1/2 material Sr$_2$IrO$_4$. It is found that the previously suggested $J_\text{eff}$=1/2 and 3/2 band characters remain valid still in LDA$+U$ calculations while the use of charge-only density causes some minor differences. Our result provides the further support for the novel molecular $J_\text{eff}$ state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities

Scutellinia (Pezizales) In Korea, With A New Species and Eight New Records

Eleven species of the genus Scutellinia (Pyronemataceae, Pezizales) are recognized in Korea by analysis of macro- and micro-morphological characteristics, substrates and geographical distributions. Eight species are recorded new to Korea, namely, S. ahmadiopsis, S. badio-berbis, S. colensoi, S. jilinensis, S. nigrohirtula, S. olivascens, S. setosa and S. patagonica. Based on the exceptional length of marginal hairs and tuberculate ascospore wall ornamentation, two Korean specimens occurring on wood are described as a new species. Infraspecific morphological variations among collections within S. scutellata and S. patagonica were found. These are tentative treat as species complexes. The highly questionable occurrence of S. setosa in Asia was confirmed. Descriptions and taxonomic notes of the recognized species of Scutellinia are provided with a taxonomic key, illustrations and photographs of these species from Korea.Organismic and Evolutionary Biolog