works on

From the 2 of 5.3k papers with an AI index.

output
20022026
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2006 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci2006★ 51 cited

Pressure on charged domain walls and additional imprint mechanism in ferroelectrics

P. Mokry, A. K. Tagantsev, J. Fousek

The impact of free charges on the local pressure on a charged ferroelectric domain wall produced by an electric field has been analyzed. A general formula for the local pressure on…

cond-mat.mtrl-sci2006★ 1.5k cited

Magnetism in Graphene Induced by Single-Atom Defects

Oleg V. Yazyev, Lothar Helm

We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect…

cond-mat.mtrl-sci2006★ 146 cited

Piezoelectric Response and Free Energy Instability in the Perovskite Crystals BaTiO3, PbTiO3 and Pb(Zr,Ti)O3

Marko Budimir, Dragan Damjanovic, Nava Setter

The question of the origin of the piezoelectric properties enhancement in perovskite ferroelectrics is approached by analyzing the Gibbs free energy of tetragonal BaTiO3, PbTiO3 an…

cond-mat.mtrl-sci2006★ 33 cited

Anharmonicity of BaTiO_3 single crystals

Y. L. Wang, A. K. Tagantsev, D. Damjanovic +3

By analyzing the dielectric non-linearity with the Landau thermodynamic expansion, we find a simple and direct way to assess the importance of the eighth order term. Following this…

cond-mat.mtrl-sci2006★ 180 cited

Engineering the spatial confinement of exciton-polaritons in semiconductors

Reda Idrissi Kaitouni, Ounsi El Daif, Maxime Richard +8

We demonstrate the spatial confinement of electronic excitations in a solid state system, within novel artificial structures that can be designed having arbitrary dimensionality an…

cond-mat.mtrl-sci2006★ 25 cited

Band Mapping in One-Step Photoemission Theory: Multi-Bloch-Wave Structure of Final States and Interference Effects

E. E. Krasovskii, V. N. Strocov, N. Barrett +3

A novel Bloch-waves based one-step theory of photoemission is developed within the augmented plane wave formalism. Implications of multi-Bloch-wave structure of photoelectron final…