Bond analysis of phosphorus skutterudites: Elongated lanthanum electron buildup in LaFe4P12

Ca3AlSb3: an inexpensive, non-toxic thermoelectric material for waste heat recovery

“…The electron density difference (EDD) employed here is the difference between the electron density of the crystal and the overlapping, non-bonding, atomic electron densities (procrystal). 24 The procrystal electron density is obtained by super-position of the electron density of the respective atoms in vacuum. For both the crystal and the procrystal, all-electron densities was regenerated after the initial run.…”

Charge-ordered spinel AlV2O4: High-energy-resolution EELS and computational studies

“…Qualitative analyses of the charge transfer and bonding were performed using the electron density difference (EDD) between the unbonded procrystal, and the electron density calculated from DFT. 26 The resulting electron density then gives the redistribution caused by the interatomic bonding in the material. A quantitative measure of the charge redistribution was generated using Bader analyses, 27 which associate electron density with atoms by means of a zero-flux surface.…”

Nanoscaled Metal Borides and Phosphides: Recent Developments and Perspectives

“…Heat capacity of InP was also determined . Recently, first-principle studies were devoted to the phase transitions of several binary phosphides (Co–P, InP, , GaP, BP, and AlP) and ternary phosphides such as LaFe 4 P 12 and Au 2 MP 2 ternary alloys (M = Pb, Tl, Hg) …”

“…156 Heat capacity of InP was also determined. 157 Recently, first-principle studies were devoted to the phase transitions of several binary phosphides (Co−P, 158 InP, 159,160 GaP, 160 BP, 160 and AlP 160 ) and ternary phosphides such as LaFe 4 P 12 161 and Au 2 MP 2 ternary alloys (M = Pb, Tl, Hg). 162 First principle calculations also become of utmost importance in order to shed some light on structure−property relationships in metal borides and phosphides.…”