Magnetism of solids resulting from spin polarization of p orbitals
O Volnianska, P Boguslawski - Journal of Physics: Condensed …, 2010 - iopscience.iop.org
Magnetism in systems that do not contain transition metal or rare earth ions was recently
observed or predicted to exist in a wide variety of systems. We summarize both experimental …
observed or predicted to exist in a wide variety of systems. We summarize both experimental …
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
Acceptor-bound holes in oxides often localize asymmetrically at one out of several
equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry …
equivalent oxygen ligands. Whereas Hartree-Fock (HF) theory overly favors such symmetry …
DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries
JM Garcia-Lastra, JSG Myrdal… - The Journal of …, 2013 - ACS Publications
The main discharge products formed at the cathode of nonaqueous Li–air batteries are
known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge …
known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge …
Magnetism in C-or N-doped MgO and ZnO: a density-functional study of impurity pairs
It is shown that substitution of C or N for O recently proposed as a way to create
ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of …
ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of …
Ubiquity of ferromagnetic signals in common diamagnetic oxide crystals
M Khalid, A Setzer, M Ziese, P Esquinazi… - Physical Review B …, 2010 - APS
The magnetic properties of MgO, MgAl 2 O 4, SrTiO 3, LaAlO 3, LSAT, and ZnO single
crystals were investigated. These crystals show three contributions to the magnetization …
crystals were investigated. These crystals show three contributions to the magnetization …
Ferromagnetism in transparent thin films of MgO
C Martínez-Boubeta, JI Beltrán, L Balcells… - Physical Review B …, 2010 - APS
We show both theoretical and experimental evidences of the appearance of ferromagnetism
in MgO thin films. First-principles calculations allow predicting the possibility of the formation …
in MgO thin films. First-principles calculations allow predicting the possibility of the formation …
Electronic Correlation in Anion Orbitals Impedes Ferromagnetism <?format ?>due to Cation Vacancies in Zn Chalcogenides
Electronic correlation effects, usually associated with open d or f shells, have so far been
considered<? format?> in p orbitals only sporadically for the localized 2 p states of first-row …
considered<? format?> in p orbitals only sporadically for the localized 2 p states of first-row …
Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity
S Huang, BE Wilson, B Wang, Y Fang… - Journal of the …, 2015 - ACS Publications
We study experimentally and theoretically the energetics, structural changes, and charge
flows during the charging and discharging processes for a new high-capacity cathode …
flows during the charging and discharging processes for a new high-capacity cathode …
First-principles study of magnetism driven by intrinsic defects in MgO
The d0 ferromagnetism of MgO containing neutral point defects has been investigated using
the first-principles method. The generalized gradient approximation (GGA), local density …
the first-principles method. The generalized gradient approximation (GGA), local density …