45 citations · 97 across the 8 of their papers we have counts for
8 papers
Metal hydrides achieve high-Tc superconductivity at low pressure by mimicking high-pressure H3S chemical bonding
Wendi Zhao, Shumin Guo, Chengda Li +4
Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challengin…
Non-local Chemistry Driven by Cation-Anion Size Disparity in Helium Inserted Compounds under High Pressure
Zhen Liu, Stefano Raciopp, Katerina P. Hilleke +6
Opposing the theory that Helium (He) cannot be inserted into AB-type ionic compounds due to the Madelung energy increase, our crystal structure search and first-principles calculat…
First-principles calculation of higher-order elastic constants from divided differences
Ruvini Attanayake, Umesh C. Roy, Abhiyan Pandit +1
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density function…
A first-principles method to calculate fourth-order elastic constants of solid materials
Abhiyan Pandit, Angelo Bongiorno
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical…
Anharmonic effects on lattice dynamics and thermal transport of two-dimensional InTe Monolayer
Hind Alqurashi, Abhiyan Pandit, Bothina Hamad
The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional gr…
The effect of finite-temperature and anharmonic lattice dynamics on the thermal conductivity of ZrS2 monolayer: self-consistent phonon calculations
Abhiyan Pandit, Bothina Hamad
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 contri…
Thermal conductivity and enhanced thermoelectric performance of SnTe bilayer
Abhiyan Pandit, Raad Haleoot, Bothina Hamad
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two…
Thermoelectric and lattice dynamics properties of layered MX (M = Sn, Pb; X = S, Te) compounds
Abhiyan Pandit, Bothina Hamad
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the red…