6 papers
Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach
Ezio Bruno, Leon Zingales, Yang Wang
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a…
The easy axis of the magnetic response of the conduction electrons of yttrium and rare earths
V. Thakor, J. B. Staunton, J. Poulter +3
We describe a scheme for first-principles calculations of the static, paramagnetic, spin susceptibility of metals with relativistic effects such as spin-orbit coupling included. Th…
Local Charge distributions in Metallic Alloys: a Local Field Coherent Potential Approximation Theory
Ezio Bruno, Leon Zingales, Antonio Milici
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the…
Anisotropic and incommensurate spin fluctuations in hcp iron and some other nearly magnetic metals
V. Thakor, J. B. Staunton, J. Poulter +3
We present an ab initio theoretical formalism for the static paramagnetic spin susceptibility of metals at finite temperatures. Since relativistic effects, e.g. spin-orbit coupling…
Fermi surface origin of the interrelationship between magnetocrystalline anisotropy and compositional order in transitional metal alloys
S. S. A. Razee, J. B. Staunton, B. Ginatempo +2
Recently, we outlined a scheme to investigate the effects of compositional order on the magnetocrystalline anisotropy of alloys from a first-principles electronic structure point o…
Incommensurate and Commensurate Antiferromagnetic Spin Fluctuations in Cr and Cr Alloys from Ab Initio Dynamical Spin Susceptibility Calculations
J. B. Staunton, J. Poulter, B. Ginatempo +2
A scheme for making ab-initio calculations of the dynamic paramagnetic spin susceptibilities of solids at finite temperatures is described. It is based on Time-Dependent Density Fu…