Related papers: Primitive to conventional geometry projection for …
A previously proposed variational approach for momentum-conserving systems [J. Liu et.al., Phys. Rev. E 91, 042910 (2015)] is extended to systematically investigate general momentum-nonconserving nonlinear lattices. Two intrinsic identities…
We study linear transmission and nonlinear soliton transport through quasi-periodic structures, which profiles are described by multiple modulation frequencies. We show that resonant scattering at mixed-frequency resonances limits…
Starting from the quantum Liouville equation for the density operator and applying the Weyl quantization, Wigner equations for the longitudinal and transversal optical and acoustic phonons are deduced. The equations are valid for any solid,…
We investigate coherent control of single particles held in a bipartite optical lattice via a combined high-frequency modulation. Our analytical results show that for the photon resonance case the quantum tunneling and dynamical…
Energy-transport equations for the transport of fermions in optical lattices are formally derived from a Boltzmann transport equation with a periodic lattice potential in the diffusive limit. The limit model possesses a formal gradient-flow…
We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab-initio calculations. Phonons can hybridize with the magnetic…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
We first propose fundamental solutions of wave propagation in one-dimensional dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive…
The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
The role of noise in the transport properties of quantum excitations is a topic of great importance in many fields, from organic semiconductors for technological applications to light-harvesting complexes in photosynthesis. In this paper we…
The thermal properties of graphitic ribbon are investigated based on Brenner's empirical potential. The reliability and usefulness of the empirical potential to address the thermal properties of covalent-bonded carbon nanostructures are…
Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter particle-like as described by Peierls' formulation of the Boltzmann transport equation for phonon wavepackets. In glasses,…
Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Stochastic approaches provide a gentler system-size dependency at…
There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…
The electronic and vibrational properties of 2D materials are dramatically altered by the formation of a moir\'e superlattice. The lowest-energy phonon modes of the superlattice are two acoustic branches (called phasons) that describe the…
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…