Browsing by Subject "Structural prediction"

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Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

Bovornratanaraks, T.; Ahuja, R.; Luo, W.; Tsuppayakorn-aek, P. (2022-12-09)

Allotrope of HfO2 is explored by using first-principles evolutionary algorithm technique, based on density functional theory. The tetragonal structure with the space group of P4/nmm is demonstrated thermodynamically stable ...
Existence of yttrium allotrope with incommensurate host–guest structure at moderate pressure: First evidence from computational approach

Tsuppayakorn-aek, P.; Bovornratanaraks, T.; Ahuja, R.; Bovornratanaraks, T.; Luo, W. (2022-09-22)

We predict an allotrope of yttrium with an incommensurate host–guest structure by using 𝑎𝑏 𝑖𝑛𝑖𝑡𝑖𝑜 random structure searching technique, based on first-principles calculation. Along with this, we propose a set ...
Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure

Tsuppayakorn-aek, P.; Ektarawong, A.; Jimlim, P.; Kanchanavatee, N.; Ahuja, R.; Luo, W.; Bovornratanaraks, T. (2021-10-25)

High-pressure phases of WTe2 are investigated by using first-principles evolutionary algorithm technique. The novel monoclinic (C2/m) and tetragonal (I4/mmm) phases of WTe2 are found to be thermodynamically stable, as the ...

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