相关论文: The elastic properties and lattice dynamics for se…

Using the phonon Boltzmann transport formalism and density functional theory based calculations, we show that stanene has a low thermal conductivity. For a sample size of 1$\times$1 $\mu$m$^{2}$ ($L\times W$), the lattice thermal…

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…

BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…

Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…

Crystalline compounds exhibiting low-frequency rattling phonons constitute an important class of high-performance thermoelectrics owning to their intrinsically very low lattice thermal conductivity ($\kappa_{l}$). Theoretical approach that…

High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…

Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…

Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…

We investigate the phase structure and the equation of state (EoS) for dense two-color QCD (QC$_2$D) at low temperature ($T = 40$ MeV, $32^4$ lattice) for the purpose of extending our previous works~\cite{Iida:2019rah, Iida:2022hyy} at…

Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal…

Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within…

Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…

We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…

PbTe, one of the most promising thermoelectric materials, has recently demonstrated thermoelectric figure of merit ($ZT$) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice…

PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…

The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…

An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…

Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…

Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…