Related papers: First-principles study of filled and unfilled skut…
The phonon dynamics of filled skutterudite CeRu4Sb12 have been studied at room temperature by inelastic neutron scattering. Optical phonons associated with a large vibration of Ce atoms are observed at a relatively low energy of E = 6 meV,…
The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in…
On the basis of density functional theory (DFT) calculations thermoelectric properties are derived for Sb-doped skutterudites MPt$_4$Ge$_{12-x}$Sb$_x$ with M=Ba,La,Th. It is predicted that the originally very small absolute values of…
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb$_3$ to identify the…
This work presents theoretical calculations of the electrical transport properties of the Ag, Au, and La fractionally filled bulk skutterudites: CoSb3, CoAs3, and CoP3. Density functional theory (DFT), along with projector augmented wave…
Motivated by the possibility of further improving the thermoelectric properties of skutterudites we investigate charge transfer and bonding in this class of materials using density functional calculations. Results for the CoP3, CoSb3,…
The best p-type skutterudites so far are didymium filled, Fe/Co substituted, Sb-based skutterudites. Substitution at the Sb-sites influences the electronic structure, deforms the Sb4-rings, enhances the scattering of phonons on electrons…
An important aspect of materials research is the ability to tune different physical properties through controlled alloying. The Ln$_3$M$_4$X$_{13}$ (Ln = Lanthanide, M = Transition Metal, X = Tetrel) filled skutterudite family is of…
Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…
The physical origin of frequency dependence in elastic constants, which are often found in an ultrasound propagation in filled skutterudites and clathrate compounds, is investigated theoretically. This dependence arises from a coupling…
We report $^{59}$Co NMR and transport measurements on $n$-type filled skutterudites Ba$_x$Yb$_y$Co$_4$Sb$_{12}$ and $A$$_x$Co$_4$Sb$_{12}$ ($A$= Ba, Sr), promising thermoelectric materials. The results demonstrate consistently that a…
We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account…
Engineering of thermoelectric materials requires an understanding of thermal conduction by lattice and electronic degrees of freedom. Filled skutterudites denote a large family of materials suitable for thermoelectric applications where…
Elastic properties of the filled skutterudite compound SmOs$_4$Sb$_{12}$ have been investigated by ultrasonic measurements. The elastic constant $C_{11}(\omega)$ shows two ultrasonic dispersions at $\sim$15 K and $\sim$53 K for frequencies…
Electron Spin Resonance (ESR) measurements performed on the filled skutterudite system Ce1-x$YbxFe4P12 (x< 0.003) unequivocally reveal the coexistence of two Yb3+ resonances, associated with sites of considerably different occupations and…
La-filled skutterudites LaxCo4Sb12 (x : 0.25 and 0.5) have been synthesized and sintered in one step under high-pressure conditions at 3.5 GPa in a piston-cylinder hydrostatic press. The structural properties of the reaction products were…
We use neutron scattering to study the Pr$^{3+}$ crystalline electric field (CEF) excitations in the filled skutterudite PrOs$_4$As$_{12}$. By comparing the observed levels and their strengths under neutron excitation with the theoretical…
The structural, elastic, thermodynamic and thermoelectric characteristics of the $\textrm{CeIr}_\textrm{4} \textrm{P}_\textrm{12}$ skutterudite have been predicted for the first time by applying density functional theory and the…
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles investigation of the dominant scattering mechanisms governing…
Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…