Abstract:
The detailed ab initio calculations of the electronic structure of α-iron crystals revealed the presence of a narrow interval of specific volumes in the P(V,T=0) isotherm where dP/dV>0. According to the calculations, this anomaly occurs at pressures from −3 to −5 GPa and is due to the intensive energy-spectrum rearrangement accompanied by the almost simultaneous appearance of eight electronic topological transitions.
Citation:
G. V. Sin'ko, N. A. Smirnov, “Anomalous behavior of a α-iron zero-temperature isotherm in the region of negative pressures”, Pis'ma v Zh. Èksper. Teoret. Fiz., 79:11 (2004), 665–669; JETP Letters, 79:11 (2004), 537–541