Quantum rotors in Pca21 lattice

Autor: Yu. A. Freiman, Alexei Grechnev

Publikováno v: Low Temperature Physics. 42:513-517

Analytical calculations of the potential barrier hindering rotation of the hydrogen molecules in the molecular field of neighboring molecules are performed for molecular solid hydrogen. The calculations are made for the four-sublattice Pca21 lattice

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::82ee7146cb29698e71d780699e5ff6ad
https://doi.org/10.1063/1.4954781

Elasticity and Poisson's ratio of hexagonal close-packed hydrogen at high pressures

Autor: M. Morand, Yu. A. Freiman, Frédéric Decremps, Simon Ayrinhac, S. M. Tretyak, Daniele Antonangeli, Alexander F. Goncharov, Michel Gauthier, Alexei Grechnev

Publikováno v: Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 95 (21), pp.214104 ⟨10.1103/PhysRevB.95.214104⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 95 (21), pp.214104 ⟨10.1103/PhysRevB.95.214104⟩

The elasticity at high pressure of solid hydrogen in hexagonal close-packed (hcp) phase I has been examined experimentally by laser acoustics technique in a diamond anvil cell, up to 55 GPa at 296 K, and theoretically using pair and three-body semiem

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0254ee1e587517d7bfdd977d8a1a46f4
https://doi.org/10.1103/physrevb.95.214104

Gamma-Mn at the border between weak and strong correlations

Autor: J. Minár, Mikhail I. Katsnelson, Alexei Grechnev, Jürgen Braun, I. Di Marco, Hubert Ebert, Olle Eriksson, Alexander I. Lichtenstein

Publikováno v: European Physical Journal B, 72, 4, pp. 473-478
European Physical Journal B, 72, 473-478

We investigate the role of magnetic fluctuations in the spectral properties of paramagnetic gamma-Mn. Two methods are employed. The Local Density Approximation plus Dynamical Mean-Field Theory together with the numerically exact quantum Monte-Carlo s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::900ebd156582c517435421125ba40dd6
https://doi.org/10.1140/epjb/e2009-00390-1

Many-body projector orbitals for electronic structure theory of strongly correlated electrons

Autor: John M. Wills, Massimiliano Colarieti-Tosti, Olle Eriksson, Sébastien Lebègue, Alexei Grechnev

Publikováno v: International Journal of Quantum Chemistry. 105:160-165

We describe a technique to evaluate projector functions to be used, e.g., in self-interaction corrected versions of the Kohn-Sham equation (or in the LSDA+U method). The projector functions reproduce by construction the expectation values of spin and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d6e68122e4fdf27202c1165144929cfd
https://doi.org/10.1002/qua.20669

Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids

Autor: Alexei Grechnev, Rajeev Ahuja, Olle Eriksson

Publikováno v: Journal of Physics: Condensed Matter. 15:7751-7761

A new tool for analysing theoretically the chemical bonding in solids is proposed. A balanced crystal orbital overlap population (BCOOP) is an energy resolved quantity which is positive for bonding states and negative for antibonding states, hence en

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ec4339d587c5097635cf40f804b32f0e
https://doi.org/10.1088/0953-8984/15/45/014