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Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
Complexity in many-particle systems occurs through processes of qualitative differentiation. These are described by concepts such as emerging states with specific symmetries that are linked to order parameters. In quantum Hall phases of…
Topological insulators (TIs) have attracted immense interest because they host helical surface states. Protected by time-reversal symmetry, they are robust to non-magnetic disorder. When superconductivity is induced in these helical states,…
Atomically thin layered two-dimensional materials, including transition-metal dichacolgenide (TMDC) and black phosphorus (BP), (1) have been receiving much attention, because of their promising physical properties and potential applications…
Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
Innovative new materials are consistently emerging as electrode candidates from lithium-ion battery research, promising high energy densities and high-rate capabilities. Understanding potential structural changes, morphology evolution,…
In many quantum materials, strong electron correlations lead to the emergence of new states of matter. In particular, the study in the last decades of the complex phase diagram of high temperature superconducting cuprates highlighted…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
Two-dimensional (2D) materials are suitable hosts for the intercalation of extrinsic guest ions such as Li+, Na+ and K+ as the interlayer coupling is weak. This allows ion intercalation engineering of 2D materials, which may be a key to…
The tunability of materials properties by light promises a wealth of future applications in energy conversion and information technology. Strongly correlated materials such as transition-metal dichalcogenides (TMDCs) offer optical control…
In this work the mechanism of Li insertion/intercalation in the anode materials InSb and Cu$_2$Sb is investigated by means of the first principles total energy calculations. The total charge densities for the lithiated products of the two…
Topological insulators (TIs) containing 4f electrons have recently attracted intensive interests due to the possible interplay of their non-trivial topological properties and strong electronic correlations. YbB6 and SmB6 are the…
A colossal electroresistance effect is observed around room temperature in a transition metal oxide LuFe2O4. The measurements of resistance under various applied voltages as well as the highly nonlinear current-voltage characteristics…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…
Atomic intercalation in two dimensional (2D) layered materials can engineer the electronic structure at the atomic scale, bringing out tunable physical and chemical properties which are quite distinct in comparison with pristine one. Among…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…