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Strain is ubiquitous in solid-state materials, but despite its fundamental importance and technological relevance, leveraging externally applied strain to gain control over material properties is still in its infancy. In particular, strain…

We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…

Two-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis of a previously unknown hexagonal Fe$_2$S$_2$ single layer…

The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…

Broken symmetry is the essence of exotic properties in condensed matters. Tungsten ditelluride, WTe$_2$, exceptionally takes a non-centrosymmetric crystal structure in the family of transition metal dichalcogenides, and exhibits novel…

Antimony telluroiodide (SbTeI) is predicted to be a promising material in many technological applications based on theoretical simulations, however the bulk structure solution remains elusive. We consolidate SbTeI belonging to the…

The search for new topological materials and states of matter is presently at the forefront of quantum materials research. One powerful approach to novel topological phases beyond the thermodynamic space is to combine different…

The correlation between electronic and crystal structures of 1T-TiSe2 in the charge density wave (CDW) state is studied by x-ray diffraction. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in…

Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a…

Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…

Tantalum diselenide (TaSe$_{2}$) is a metallic transition metal dichalcogenide whose equilibrium structure and vibrational behavior strongly depends on temperature and thickness, including the emergence of charge density wave (CDW) states…

Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…

By using angle-resolved photoemission spectroscopy combined with first-principles calculations, we reveal that the topmost unit cell of ZrSnTe crystal hosts two-dimensional (2D) electronic bands of topological insulator (TI) state, though…

The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional…

Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge…

Recent progress in the field of topological states of matter(1,2) has largely been initiated by the discovery of bismuth and antimony chalcogenide bulk topological insulators (TIs)(3-6), followed by closely related ternary compounds(7-16)…

Understanding the phase transition mechanisms in two-dimensional (2D) materials is a key to precisely tailor their properties at the nanoscale. Molybdenum ditelluride (MoTe2) exhibits multiple phases at room temperature, making it a…

Ir$_{1-x}$Pt$_x$Te$_2$ is an interesting system showing competing phenomenon between structural instability and superconductivity. Due to the large atomic numbers of Ir and Te, the spin-orbital coupling is expected to be strong in the…

Based on first-principles calculations, we predict Bi2TeI, a stoichiometric compound synthesized, to be a weak topological insulator (TI) in layered subvalent bismuth telluroiodides. Within a bulk energy gap of 80 meV, two Dirac-cone-like…

The evolution of the physical properties of two-dimensional material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase…