Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR2.2k papers
- University of OxfordGB2.1k papers
- Johannes Gutenberg University MainzDE2.1k papers
- University of ManchesterGB2.1k papers
- Stockholm UniversitySE2k papers
- University of Science and Technology of ChinaCN1.9k papers
- Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di FrascatiIT1.8k papers
- Joint Institute for Nuclear ResearchRU1.7k papers
- University of BonnDE1.7k papers
- Indiana University BloomingtonUS1.7k papers
- Institut National de Physique Nucléaire et de Physique des ParticulesFR1.6k papers
- Aix-Marseille UniversitéFR1.6k papers
11 papers · 2 filters
Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
M. Ropo, K. Kokko, L. Vitos
We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBE…
Effects of selective dilution on the magnetic properties of La_{0.7}Sr_{0.3}Mn_{1-x}M'_xO_3 (M' = Al, Ti)
D. N. H. Nam, N. V. Dai, L. V. Hong +4
The magnetic lattice of mixed-valence Mn ions in LaSrMnO is selectively diluted by partial substitution of Al or Ti for Mn. The ferromagnetic transition tempe…
Anomalous thermal expansion in -titanium
P. Souvatzis, O. Eriksson, M. I. Katsnelson
We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c-axis is repro…
Interface effects at a half-metal/ferroelectric junction
Kunihiko Yamauchi, Biplab Sanyal, Silvia Picozzi
Magnetoelectric effects are investigated ab-initio at the interface between half-metallic and ferroelectric prototypes: Heusler CoMnSi and perovskite BaTiO. For the Co-term…
Sum-rules for electron energy-loss near-edge spectra
Ján Rusz, Olle Eriksson, Pavel Novák +1
We derive four sum-rule expressions for spectra measured in electron energy-loss near edge structure experiments. These sum-rules permit the determination spin and orbital magnetic…
Dual nature of improper ferroelectricity in a magnetoelectric multiferroic
Silvia Picozzi, Kunihiko Yamauchi, Biplab Sanyal +2
Using first principles calculations, we study the microscopic origin of ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We obtain the largest ferroelect…
Origin of magnetoelectric behavior in BiFeO
P. Ravindran, R. Vidya, A. Kjekshus +2
The magnetoelectric behavior of BiFeO has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric proper…
First principles theory of chiral dichroism in electron microscopy applied to 3d ferromagnets
Jan Rusz, Stefano Rubino, Peter Schattschneider
Recently it was demonstrated (Schattschneider et al., Nature 441 (2006), 486), that an analogue of the X-ray magnetic circular dichroism (XMCD) experiment can be performed with the…
Physisorption of Nucleobases on Graphene
S. Gowtham, Ralph H. Scheicher, Rajeev Ahuja +2
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene,…
High-pressure structural, elastic and electronic properties of the scintillator host material, KMgF_3
G. Vaitheeswaran, V. Kanchana, R. S. Kumar +5
The high-pressure structural behaviour of the fluoroperovskite KMgF_3 is investigated by theory and experiment. Density functional calculations were performed within the local dens…
Elastic constants and high-pressure structural transitions in lanthanum monochalcogenides from experiment and theory
G. Vaitheeswaran, V. Kanchana, S. Heathman +5
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaT…