TY - JOUR
T1 - Structure and dynamics of perovskite hydrides AMg H3 (A=Na, K, Rb) in relation to the corresponding fluorides
T2 - A first-principles study
AU - Fornari, M.
AU - Subedi, A.
AU - Singh, D. J.
PY - 2007/12/27
Y1 - 2007/12/27
N2 - We report density functional studies of the structure and dynamics of NaMg H3, KMg H3, and RbMg H3 in the cubic perovskite structure as well as the corresponding fluorides and the alloy (Na,Li) Mg H3. The hydrides are ionic materials with structural properties very similar to fluorides. However, even though the structures of the hydrides and fluorides are very similar, we find that the dynamics can be quite different. We ascribe these differences to breathing of the hydride ion. This is also reflected in a reduced tendency toward Li off-centering in (Na,Li) Mg H3.
AB - We report density functional studies of the structure and dynamics of NaMg H3, KMg H3, and RbMg H3 in the cubic perovskite structure as well as the corresponding fluorides and the alloy (Na,Li) Mg H3. The hydrides are ionic materials with structural properties very similar to fluorides. However, even though the structures of the hydrides and fluorides are very similar, we find that the dynamics can be quite different. We ascribe these differences to breathing of the hydride ion. This is also reflected in a reduced tendency toward Li off-centering in (Na,Li) Mg H3.
UR - http://www.scopus.com/inward/record.url?scp=37649024982&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.76.214118
DO - 10.1103/PhysRevB.76.214118
M3 - Article
AN - SCOPUS:37649024982
VL - 76
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 21
M1 - 214118
ER -