@article {650,
	title = {Prediction of quantum spin Hall and Rashba effects in two-dimensional ilmenite oxides},
	journal = {Chinese J. Phys.},
	volume = {86},
	year = {2023},
	pages = {242},
	abstract = {Using first-principles calculations, we investigate the structural, electronic, and topological properties of two-dimensional (2D) pristine ilmenite oxides ABO$_{3}$ (A~=~Au, Ag, or Cu; and B~=~Bi, Sb, or As) and their corresponding Janus structures. Phonon dispersions reveal the dynamic stability of these compounds. Interestingly, pristine CuBiO$_{3}$ and AuBiO$_{3}$, and Janus Cu$_{0}$.$_{5}$Ag$_{0}$.$_{5}$BiO$_{3}$, Au$_{0}$.$_{5}$Cu$_{0}$.$_{5}$BiO$_{3}$, Au$_{0}$.$_{5}$Ag$_{0}$.$_{5}$BiO$_{3}$, and CuBi$_{0}$.$_{5}$As$_{0}$.$_{5}$O$_{3}$ are topological insulators, while AuBi$_{0}$.$_{5}$As$_{0}$.$_{5}$O$_{3}$, CuBi$_{0}$.$_{5}$Sb$_{0}$.$_{5}$O$_{3}$, and AuBi$_{0}$.$_{5}$Sb$_{0}$.$_{5}$O$_{3}$ are topological semimetals, as confirmed by their Z2 invariance and conducting edge states under the hybrid functional approach. Moreover, we found van Hove singularities in Au$_{0}$.$_{5}$Ag$_{0}$.$_{5}$BiO$_{3}$ and Cu$_{0}$.$_{5}$Ag$_{0}$.$_{5}$BiO$_{3}$ near the Fermi level, suggesting the coexistence of superconductivity and nontrivial topology. Finally, isotropic Rashba spin-splitting is studied in detail for Au$_{0}$.$_{5}$Ag$_{0}$.$_{5}$BiO$_{3}$. Our findings demonstrate that 2D ilmenite oxides can be a new material playground for potential spintronic applications.},
	doi = {10.1016/j.cjph.2023.09.022},
	url = {https://www.sciencedirect.com/science/article/abs/pii/S0577907323001806},
	author = {Susaiammal Arokiasamy and Gennevieve M. Macam and Rovi Angelo B. Villaos and Aniceto B. Maghirang and Zhi-Quan Huang and Chia-Hsiu Hsu and Guoqing Chang and Feng-Chuan Chuang}
}
@article {603,
	title = {Electronic and topological band evolution of VB-group transitionmetal monocarbides M$_{2}$C (M=V, Nb, or Ta) bulk and monolayer},
	journal = {Mater. Today Commun.},
	volume = {32},
	year = {2022},
	pages = {103875},
	abstract = {Two-dimensional transition metal monocarbides (2D MXenes) have attracted intense interest due to their versatility, predicted topological phase, and immense applications. In this study, we investigated the electronic and topological band evolutions of both the bulk and monolayer MXenes, M$_{2}$C (M~= V, Nb, or Ta), using first-principles calculations. Our study shows that all the three bulk M$_{2}$C are semi-metallic and host topological phases. Interestingly, our study showed pristine monolayers V$_{2}$C and Nb$_{2}$C exhibit non-trivial topological phases, while Ta$_{2}$C exhibits trivial phase. Unlike other MXenes, monolayer V$_{2}$C and Nb$_{2}$C host the quantum spin Hall effect without functionalizations. Furthermore, thickness-dependent calculations intriguingly show Lifshitz electronic transition from semi-metallic to topological insulating phase in V$_{2}$C from bilayer to monolayer with a sufficiently large bandgap of 0.32~eV. Moreover, the topological phase transition between the TI state and the trivial state in V$_{2}$C is driven by quantum size effects as the Z$_{2}$ topological invariant notably oscillates between 1 and 0 with varying thickness. Finally, our study demonstrated that VB MXenes could be promising topological materials for spintronics applications.},
	keywords = {Electronic structures, First-principles calculations, Mono-transition metal MXenes, Topological insulators, Topological phase transition, Transition metal monocarbides},
	doi = {10.1016/j.mtcomm.2022.103875},
	author = {Ali Sufyan and Aniceto B. Maghirang and Gennevieve Macam and Zhi-Quan Huang and Chia-Hsiu Hsu and Feng-Chuan Chuang}
}
@article {602,
	title = {Interplay between anisotropic spin texture and large gap topological insulating phases in functionalized MXenes},
	journal = {Chinese J. Phys.},
	volume = {77},
	year = {2022},
	pages = {2346},
	abstract = {Massive attention has been given to two-dimensional (2D) MXenes due to their predicted topological phase and promising diverse applications. Using first-principles with hybrid functional calculations, we systematically conducted an extensive study on M$_{2}$C (M~=~Mo, or W) in 1T and 2H structures with various surface terminations T$_{2}$ (T~=~H, O, OH, F, Cl, Br, or I). Pristine Mo$_{2}$C and W$_{2}$C compounds are in the 2H phase. Upon functionalization of H, O, OH and F, they retain the 2H structure, whereas Cl, Br, and I functionalization, the structures transform to 1T phase. Notably, M$_{2}$CO$_{2}$ are found to be 2D topological insulators (TIs) with sizable nontrivial bandgaps as large as 666~meV. Interestingly, 2H M$_{2}$CO$_{2}$ exhibits not only large-gapped Zeeman-type spin splitting at K-point but also anisotropic Rashba spin splitting at Γ-point. The successful synthesis of pristine Mo$_{2}$C and our theoretical study pave a path for future applications of MXene-based 2D TIs.},
	doi = {10.1016/j.cjph.2022.04.012},
	author = {Aniceto B. Maghirang and Gennevieve Macam and Ali Sufyan and Zhi-Quan Huang and Chia-Hsiu Hsu and Feng-Chuan Chuang}
}
