First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

Prediction of Formability in Perovskite-Type Oxides~!2008-08-05~!2008-10-08~!2008-12-05~!

“…The cubic perovskite is called the ideal perovskite, which is the subject of this study. This class of materials has great potential for a variety of device applications due to their simple crystal structures and unique ferroelectric and dielectric properties [8][9][10][11][12][13][14][15]. As one of the most abundant and widely investigated minerals, perovskites solids are widely studied as the candidate materials of substrate materials.…”

Study of the growth kinetics of biomimetically grown hydroxyapatite coatings in large gradient magnetic fields

“…highest) values imply that the chemical bond exhibits strong ionic (covalent) bonding character[16,17]. Consequently, we note first that P-O is in the bonding state in both SAMs with SBF.…”

First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi3 (A=Al, In and Tl)

“…Since the decrease of C 44 is related to the presence of antibonding states during the atomic interaction [37] it can be expected that antibonding states decreases in the sequence TlNTi 3 → AlNTi 3 → InNTi 3 . We have found that the population of Ti-Ti in TlNTi 3 bonds is higher than Ti-Ti bonds in InNTi 3 which probably lead to the highest value of C 11 in TlNTi 3 , also, the population of Tl-Ti bonds in TlNTi 3 antibonding states is greater than that obtained for In-Ti bonds in InNTi 3 lead to the highest value of C 44 in TlNTi 3 .…”