activity
20232026
most citedZentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters

15 citations · 23 across the 7 of their papers we have counts for

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Showing 2024Show all

2 papers · 1 filter

cond-mat.supr-con2024

Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory

Luke Myers, Nigel Hew, Shun-Li Shang +1

The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low t…

cond-mat.mtrl-sci2024★ 7 cited

Predicting phase transitions in PbTiO using zentropy through quasiharmonic phonon calculations

Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu

According to x-ray diffraction (XRD) measurements, PbTiO undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However…