Topic
Lattice constant
About: Lattice constant is a research topic. Over the lifetime, 31240 publications have been published within this topic receiving 649383 citations. The topic is also known as: lattice parameter.
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TL;DR: In this article, a quasi-Newton method is used to simultaneously relax the internal coordinates and lattice parameters of crystals under pressure, and the symmetry of the crystal structure is preserved during the relaxation.
2,209 citations
TL;DR: In this article, a new GaAs-based diluted magnetic semiconductor, (Ga,Mn)As, was prepared by molecular beam epitaxy and the lattice constant was determined by x-ray diffraction and shown to increase with the increase of Mn composition, x.
Abstract: A new GaAs‐based diluted magnetic semiconductor, (Ga,Mn)As, was prepared by molecular beam epitaxy. The lattice constant of (Ga,Mn)As films was determined by x‐ray diffraction and shown to increase with the increase of Mn composition, x. Well‐aligned in‐plane ferromagnetic order was observed by magnetization measurements. Magnetotransport measurements revealed the occurrence of anomalous Hall effect in the (Ga,Mn)As layer.
2,072 citations
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TL;DR: Applications of a density-functional theory of nonuniform fluid mixtures to the fluid-solid transition of simple binary mixtures of hard spheres demonstrates the importance of relative atomic sizes in determining lattice constants and suggests that for sufficiently small disparities in atomic size Vegard's law may also hold along the fluid -solid coexistence curve.
Abstract: Vegard's law is an approximate empirical rule which holds that a linear relation exists, at constant temperature, between the crystal lattice constant of an alloy and the concentrations of the constituent elements. Applications of a density-functional theory of nonuniform fluid mixtures to the fluid-solid transition of simple binary mixtures of hard spheres demonstrates the importance of relative atomic sizes in determining lattice constants and suggests that for sufficiently small disparities in atomic size Vegard's law may also hold along the fluid-solid coexistence curve.
2,000 citations
TL;DR: In this article, a non-empirical density functional generalized gradient approximation (GGA) was proposed for lattice constants, crystal structures, and metal surface energies, which is based on a diffuse radial cutoff for the exchange hole in real space, and the analytic gradient expansion of the exchange energy for small gradients.
Abstract: We present a nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof (PBE) GGA. The functional is based on a diffuse radial cutoff for the exchange hole in real space, and the analytic gradient expansion of the exchange energy for small gradients. There are no adjustable parameters, the constraining conditions of PBE are maintained, and the functional is easily implemented in existing codes.
1,783 citations
TL;DR: In a comprehensive study, the modified embedded-atom method is extended to a variety of cubic materials and impurities, including metals, semiconductors, and diatomic gases, all of which exhibit different types of bonding.
Abstract: In a comprehensive study, the modified embedded-atom method is extended to a variety of cubic materials and impurities. In this extension, all functions are analytic and computationally simple. The basic equations of the method are developed and applied to 26 elements: ten fcc, ten bcc, three diamond cubic, and three gaseous materials. The materials modeled include metals, semiconductors, and diatomic gases, all of which exhibit different types of bonding. Properties of these materials, including equation of state, elastic moduli, structural energies and lattice constants, simple defects, and surfaces, are calculated. The formalism for applying the method to combinations of these elements is developed and applied to the calculation of dilute heats of solution. In all cases, comparison is made to experiment or higher-level calculations when possible.
1,683 citations