Jm. Besson, Validation of computations by high pressure measurements: Solutions to problems that experiments cannot solve, HIGH PR RES, 18(1-6), 2000, pp. 1-11
Calculations of the properties of condensed matter systems can be crucially
tested by comparison with their experimental pressure behavior. When valid
ated by such a comparison theoretical models become reliable computer exper
iments and can be used to explore properties of the system which are intrin
sically unobservable by experiment alone.
Three examples are given of such methods:
(i) The behavior of wurtzite indium nitride under pressure which is shown t
o be due to a second-order isostructural phase transition.
(ii) The instability of tetrahedrally bonded semiconductors (Ge) under pres
sure which turns out to be related to a second-order process.
(iii) The explanation of the lattice dynamics of alpha -boron at ambient co
nditions which can be understood only by comparison of its high pressure be
havior with calculations.