Abstracts Thick epitaxial Ca 2 Si (100) films were first grown on Si (111) substrates by
forming a sacrificial Mg 2 Si (111) template and converting it into the Ca 2 Si template. It was …

The structural, elastic, phonon and thermodynamic properties of orthorhombic Ca 2 X (X= Si,
Ge, and Sn) were systematically investigated using first-principles density functional theory …

Results of our ab initio calculations have revealed changes in electronic properties in Ca 2
Si semiconducting silicide when reducing dimensionality from bulk to slabs and, eventually …

We report the lattice dynamics and thermoelectric properties of topological semimetal
Ba3Si4. The lattice dynamics has been studied by Raman and inelastic neutron scattering …

The growth, structure, optical, electrical and thermoelectric properties of calcium silicides of
various compositions on silicon substrates with (100) and (111) orientations were …

By using an ab initio evolutionary algorithm structure search, low enthalpy criterion as well
as stability analysis, we have found that cubic Fmm Ca2Si can be achieved under a …

In this paper, we report the thermoelectric performance of nontoxic compound CaMgSi using
first-principles method combined with Boltzmann transport theory. Our calculation …

Ca2Si was successfully synthesized via a high-temperature melting furnace and a spark
plasma sintering process, allowing its thermoelectric properties to be studied. High …

More than 1000 crystalline silicide materials have been screened for thermoelectric
properties using first-principles atomistic calculations coupled with the semi-classical …

We report the synthesis, stability, lattice dynamics and electronic properties of two Zintl
phases, Ca 3 Si 4 and Ca 14 Si 19, made of abundant and non-toxic elements in order to …