Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Young Cho Bae"'
Publikováno v:
Materials Transactions. 46(2):159-162
Magnetism in clusters having upto 14 atoms of non-magnetic element, Ru is studied using the ab initio ultrasoft pseudopotential plane wave method and generalized gradient approximation for the exchange-correlation energy. The lowest energy structures
Publikováno v:
Scopus-Elsevier
In this paper, we implement the conjugate gradient method in the all-electron mixed-basis approach. The convergence of the electronic states is greatly improved by using the conjugate gradient method compared to the steepest descent method. We show a
Publikováno v:
MATERIALS TRANSACTIONS. 45:2587-2589
Magnetism in clusters having upto 15 atoms of non-magnetic element, Rh is studied using the ab initio ultrasoft pseudopotential method and generalized gradient approximation for the exchangecorrelation energy. The lowest energy structures are found t
Publikováno v:
Scopus-Elsevier
Ab initio total energy calculations based on the local density approximation (LDA) and the adiabatic approximation has attracted considerable attention as a conceptually new method. It is capable of describing dynamically the stability and reactivity
Publikováno v:
Scopus-Elsevier
As a powerful ah initio method for systems with transition metal elements, all-electron mixed-basis approach which uses both plane waves and atomic orbitals as basis functions is tested to optimize structures of vanadium clusters, A good agreement wi
Publikováno v:
Physical Review. B. 72(12):125427
Ab initio calculations on ${\mathrm{Rh}}_{n}\phantom{\rule{0.3em}{0ex}}(n=8--64)$ clusters surprisingly show simple cubic structures to be most favorable up to $n\ensuremath{\sim}27$. These are stabilized by eight center bonding and lie significantly
Publikováno v:
Physical Review. B. 70(19):195413
Ab initio pseudopotential calculations of the atomic structures and magnetic behavior of ${\mathrm{Rh}}_{n}\phantom{\rule{0.2em}{0ex}}(n\ensuremath{\leqslant}15)$ clusters using the generalized gradient approximation for the exchange-correlation ener