Hightemperature electronband calculations
Abstract
Selfconsistent electronband theories have by now succeeded in producing rather impressive agreement with experiment for the lowtemperature lowpressure bulk properties of metals. An abundance of hightemperature highpressure shockcompression data offers an excellent proving ground for extension and testing of these methods under more extreme conditions. One important problem in such an application is a treatment of the electronic excitations. This is the concern of the present paper. Finitetemperature selfconsistent electronband calculations were performed for temperatures up to 22000 K, using the test case of compressed metallic iodine. Electronphonon coupling was neglected, and the structure assumed to be a rigid facecenteredcubic lattice. Results for the finitetemperature total electronic energy and pressure obtained by the fully selfconsistent calculations were found to be in close agreement with model calculations based solely on the groundstate electronic density of states and FermiDirac statistics. This suggests the possibility of the significant savings in computational effort for hightemperature equationofstate band calculations suitable for comparison with shockcompression data.
 Publication:

Physical Review B
 Pub Date:
 January 1977
 DOI:
 10.1103/PhysRevB.15.718
 Bibcode:
 1977PhRvB..15..718M