2 papers
cond-mat.str-el2025
Reexamination of the charge-ordered dimer pattern in the spinel compound CuIr2S4 using single-crystal synchrotron x-ray diffraction
T. Ohashi, N. Katayama, K. Kojima +11
We have re-investigated the crystal structure of a spinel type CuIr2S4 at low temperatures using a single-crystal in a synchrotron radiation x-ray diffraction experiment. The cryst…
cond-mat.mtrl-sci2025
Efficient first-principles approach to Gibbs free energy with thermal expansion
Kota Hashimoto, Tomonori Tanaka, Yoshihiro Gohda
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the…