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We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
The charge-density wave (CDW) mechanism and resulting structure of the AV3Sb5 family of kagome metals has posed a puzzling challenge since their discovery four years ago. In fact, the lack of consensus on the origin and structure of the CDW…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
The thermal, mechanical, and electronic performance of atomically thin semiconductors is governed by their low-energy phonons, yet the impact of atomic-scale disorder on these modes remains poorly understood. Here, we report the first…
The vibrational density of states $D(\omega)$ of solids controls their thermal and transport properties. In crystals, the low-frequency modes are extended phonons distributed in frequency according to Debye's law, $D(\omega) \propto…
We report ab-inito density functional theory calculation of phonons in cubic phase of ZrW2O8 in the entire Brillouin zone and identify specific anharmonic phonons that are responsible for large negative thermal expansion (NTE) in terms of…
We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in polar two-dimensional materials, multilayers, and their heterostructures. Using analytical models and density-functional perturbation…
The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…
The renormalization of the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the…
We establish that ultralow lattice thermal conductivity in halide perovskites and related octahedral framework materials arises from two distinct and complementary mechanisms: (i) halogen-halogen-enabled rotational soft modes that reshape…
ZrW$_{2}$O$_{8}$ is the prototypical example of a material exhibiting negative thermal expansion (NTE). It is now widely accepted that in ZrW$_{2}$O$_{8}$, and in many other framework materials exhibiting NTE, a collection of low energy…
We delineated the role of thermally excited ripples on thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS2), by explicitly carrying out three-dimensional (3D) and two-dimensional (2D)…
Phononic Crystals provide a versatile platform for controlling phonons in applications such as waveguiding, filtering, and sensing. To minimize dissipation, cavity resonators are often embedded within the bandgap of phononic crystals and…
Mermin-Wagner theorem forbid spontaneous symmetry breaking of spins in one/two-dimensional systems at finite temperature and rules out the stabilization of this ordered state. However, it does not apply to all types of phase transitions in…
We introduce and model a three-dimensional (3D) atomic-scale phononic metamaterial producing two-path phonon interference antiresonances to control the heat flux spectrum. We show that a crystal plane partially embedded with defect-atom…
First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…
Dielectric screening plays a crucial role in shaping the electronic structure of two-dimensional (2D) materials. In 2D semiconductors, screened Coulomb interactions arising from the surrounding dielectric environment are known to induce…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…
Phonon splitting of the longitudinal optical and transverse optical modes (LO-TO splitting), a ubiquitous phenomenon in three-dimensional (3D) polar materials, is essential for the formation of the 3D phonon polaritons. Theories predict…
Brillouin processes couple light and sound through optomechanical three-wave interactions. Within bulk solids, this coupling is mediated by the intrinsic photo-elastic material response yielding coherent emission of high frequency (GHz)…