48 citations · 110 across the 3 of their papers we have counts for
3 papers
First-principles study of pyroelectricity in GaN and ZnO
Jian Liu, Maria V. Fernández-Serra, Philip B. Allen
First-principles calculations are made for the primary pyroelectric coefficients of wurtzite GaN and ZnO. The pyroelectricity is attributed to the quasiharmonic thermal shifts of i…
Electronic and Nuclear Quantum Effects on the Ice XI/Ice Ih Phase Transition
Betül Pamuk, Philip B. Allen, M. -V. Fernández-Serra
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{…
Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)(ZnO)
Jian Liu, Maria V. Fernández-Serra, Philip B. Allen
This paper studies short-range order (SRO) in the semiconductor alloy (GaN)(ZnO). Monte Carlo simulations performed on a density functional theory (DFT)-based cluster e…