Related papers: Effect of Hydrostatic Pressure on Lone Pair Activi…
The hydrostatic pressure induced changes in the transport properties of monolayer (ML) MoS$_2$ have been investigated using first-principles density functional theory based calculations. The application of pressure induces shift in the…
An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications for electronic devices are…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
The high-pressure phase of La(O,F)BiS$_{\mathrm{2}}$ exhibits the highest transition temperature among all the BiS$_{\mathrm{2}}$-based superconductors. Various studies, such as investigation of isotope effects, have been conducted to…
Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
High-pressure experiments on Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ (Bi-2212) have reported apparently conflicting evolutions of the superconducting transition temperature $T_c$, ranging from weak enhancement to strong suppression and even a…
Investigation of isotope effects on superconducting transition temperature (Tc) is one of the useful methods to examine whether electron-phonon interaction is essential for pairing mechanisms. The layered BiCh2-based (Ch: S, Se)…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here,…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
The pressure dependence of a large number of phonon modes in CaFe2As2 with energies covering the full range of the phonon spectrum has been studied using inelastic x-ray and neutron scattering. The observed phonon frequency changes are in…
We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe2As2, BaFe2As2, and (Ba0.55K0.45)Fe2As2, by means of measurements of electrical…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
The Hall coefficient $R_H$ and resistivity $\rho$ of the topological insulator Bi$_2$Te$_2$Se display a number of puzzling features vs. temperature $T$. We propose a model that describes well the non-monotonic variation of $R_H(T)$. A key…
Phonon transports of group-VA elements (As, Sb, Bi) monolayer semiconductors have been widely investigated in theory, and Sb monolayer (antimonene) of them has recently been synthesized. In this work, phonon transport of SbAs monolayer is…
The bi-alkali pnictogens have attracted significant attention for optoelectronic and photocathodic device applications. However, in most of the compounds belonging to this family, there has been less effort put into investigating the…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…