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Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emp...

Materias / palabras clave: Thermoelectric materials; Thermoelectric effect; Materials science; Characterization (materials science); Electricity; Seebeck coefficient; Nanotechnology; Engineering physics; Thermal conductivity; Waste heat; Thermoele...

It has been recognized for some time that the spontaneous emission by atoms is not necessarily a fixed and immutable property of the coupling between matter and space, but that it can be controlled by modification of the...

Materias / palabras clave: Polymer physics; Scaling; Polymer; Physics; Polymer science; Statistical physics; Materials science; Nuclear magnetic resonance; Mathematics; Geometry

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

35 pages, 8 figures.-- Printed version published on Mar 25, 2002.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0111138

Share Icon Share Twitter Facebook Reddit LinkedIn Reprints and Permissions Cite Icon Cite Search Site Citation Robert C. Reid, Thomas K. Sherwood, Robert E. Street; The Properties of Gases and Liquids. Physics Today 1 Ap...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

The term ``sensitized luminescence'' in crystalline phosphors refers to the phenomenon whereby an impurity (activator, or emitter) is enabled to luminesce upon the absorption of light in a different type of center (sensi...

A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, varia...

A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step-scanning measurements of the pow...

The dispersion and absorption of a considerable number of liquid and dielectrics are represented by the empirical formula ε*−ε∞=(ε0−ε∞)/[1+(iωτ0)1−α]. In this equation, ε* is the complex dielectric cons...

The theory of the kinetics of phase change is developed with the experimentally supported assumptions that the new phase is nucleated by germ nuclei which already exist in the old phase, and whose number can be altered b...

Abstract The optical constants of amorphous Ge are determined for the photon energies from 0.08 to 1.6 eV. From 0.08 to 0.5 eV, the absorption is due to k ‐conserving transitions of holes between the valence bands as i...

A new Lagrangian formulation is introduced. It can be used to make molecular dynamics (MD) calculations on systems under the most general, externally applied, conditions of stress. In this formulation the MD cell shape a...

Materias / palabras clave: Graphene; Physics; Theoretical physics; Nanotechnology; Engineering physics; Quantum mechanics; Materials science

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have protected conducting states on their edge or surface. These states are possible due to the combination of spin...

The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescenc...

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are ...

Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent ad...

Topological insulators are new states of quantum matter which cannot be adiabatically connected to conventional insulators and semiconductors. They are characterized by a full insulating gap in the bulk and gapless edge ...

Materias / palabras clave: materials, solid state, condensed matter physics, physics devices, chemical physics, crystallography; Science: Chemistry: Crystallography; Science: Chemistry: Physical and theoretical chemistry

Materias / palabras clave: quantum materials, quantum computing, materials science, quantum information; Science: Physics: Atomic physics. Constitution and properties of matter; Technology: Electrical engineering. Electronics. Nuclear engineering:...

Materias / palabras clave: general physics, condense matter, fluids and plasma physics, particle and high-energy physics, material science, photonics and lasers; Science: Physics