@article{a.dick20111, author = {A. Dick and F. Körmann and T. Hickel and J. Neugebauer}, title = {Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations}, journal = {Physical Review B}, volume = {84}, OPTnumber = {}, OPTmonth = {01}, year = {2011}, OPTpages = {125101}, OPTnote = {}, OPTkey = {FeC system; transitionmetal carbides; temperaturedependence; earths core; GPA; 1stprinciples; equation; carbon; state; iron}, DOI = {10.1103/PhysRevB.84.125101} }