124 citations · 256 across the 10 of their papers we have counts for
10 papers
Automated calculations of exchange magnetostriction
P. Nieves, S. Arapan, S. H. Zhang +3
We present a methodology based on deformations of the unit cell that allows to compute the isotropic magnetoelastic constants, isotropic magnetostrictive coefficients and spontaneo…
First-principles calculations of the spontaneous volume magnetostriction based on the magnetoelastic energy
P. Nieves, S. Arapan, D. Legut
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes u…
MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties
P. Nieves, S. Arapan, S. H. Zhang +3
MAELAS is a computer program for the calculation of magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way…
Spin-lattice model for cubic crystals
P. Nieves, J. Tranchida, S. Arapan +1
We present a methodology based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbi…
MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach
P. Nieves, S. Arapan, S. H. Zhang +3
In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automate…
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata, Jack Baker, Shereif Mujahed +8
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with e…
Computational Design of the Rare-Earth Reduced Permanent Magnets
A. Kovacs, J. Fischbacher, M. Gusenbauer +6
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to cal…
The influence of antiphase boundary of the MnAl -phase on the energy product
S. Arapan, P. Nieves, S. Cuesta-López +6
In this work we use a multiscale approach toward a realistic design of a permanent magnet based on MnAl -phase and elucidate how the antiphase boundary defects present in this m…
Database of novel magnetic materials for high-performance permanent magnet development
P. Nieves, S. Arapan, J. Maudes +16
This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its frien…
A linear scaling DFT study of the growth of a new \{105\} facet layer on a Ge hut cluster
Sergiu Arapan, David R. Bowler, Tsuyoshi Miyazaki
Ge hut clusters, which appear during heteroepitaxy of Ge on Si(001), are prototypical examples of islands formed through strain. Experimentally, complete facets are observed to for…