F. Kirchhoff et al., STRUCTURAL AND BONDING PROPERTIES OF SOLID TELLURIUM FROM 1ST-PRINCIPLES CALCULATIONS, Physical review. B, Condensed matter, 50(13), 1994, pp. 9063-9071
We have studied the structural and bonding properties of the equilibri
um and high-pressure phases of tellurium by means of first-principles
total-energy calculations, performed within the local-density approxim
ation. The calculated characteristics of the various polymorphs under
pressure show good general agreement with existing experiments. Howeve
r, some systematic discrepancies occur between computed and measured s
tructural parameters for the open linear-chain (trigonal) and layer-ty
pe (orthorhombic) phases. The interchain and interlayer distances are
underestimated within the local-density approach, and the relative sta
bility of the trigonal and of the orthorhombic phase with respect to c
ompact metallic structures is lower in the calculations than indicated
by the experimental phase diagram. The complex structural changes of
Te under pressure are discussed in terms of the trends under pressure
of the different types of bonds involved in the various crystal struct
ures.