Zobrazeno 1 - 10
of 169
pro vyhledávání: '"Michel, K. H."'
Elastic constant C_{11} and piezoelectric stress constant e_{1,11} of two-dimensional (2D) dielectric materials comprising h-BN, 2H MoS2 and other transition metal dichalcogenides (TMDCs) and -dioxides (TMDOs) are calculated using lattice dynamical t
Externí odkaz:
http://arxiv.org/abs/1703.01162
Publikováno v:
Phys. Rev. B 91, 134302 (2015)
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and fourth order, w
Externí odkaz:
http://arxiv.org/abs/1412.6993
Publikováno v:
The Journal of Physical Chemistry C (2013) 117, 13261
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitr
Externí odkaz:
http://arxiv.org/abs/1309.3056
Autor:
Michel, K. H., Nikolaev, A. V.
Starting from a model of 4f-electron generated quadrupolar densities on a compressible fcc lattice, the elastic anomalies at the Fm3m -> Pa3 phase transition are studied by means of analytical theory. The model is taken as representative for the gamm
Externí odkaz:
http://arxiv.org/abs/1209.3232
Publikováno v:
Phys. Rev. B 86, 195433 (2012)
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of boron or n
Externí odkaz:
http://arxiv.org/abs/1204.3157
Autor:
Michel, K. H., Verberck, B.
Publikováno v:
Phys. Rev. B 85, 094303 (2012)
The lattice dynamics of low-frequency rigid-plane modes in metallic (graphene multilayers, GML) and in insulating (hexagonal boron-nitride multilayers, BNML) layered crystals is investigated. The frequencies of shearing and compression (stretching) m
Externí odkaz:
http://arxiv.org/abs/1112.5544
Publikováno v:
J. Chem. Phys. 126, 064304 (2007)
The superposition of the quantum rotational motion (tunneling) of the encapsulated Sc2C2 complex with the classical rotational motion of the surrounding C84 molecule in a powder crystal of Sc2C2@C84 fullerite is investigated by theory. Since the quan
Externí odkaz:
http://arxiv.org/abs/cond-mat/0702598
Autor:
Verberck, B., Michel, K. H.
Publikováno v:
Phys. Rev. B 74, 045421 (2006)
We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken into accou
Externí odkaz:
http://arxiv.org/abs/cond-mat/0605697
Autor:
Nikolaev, A. V., Michel, K. H.
We discuss the triple-$\vec{q}^X$ structures for the ordered cubic phase of NpO$_2$, which are $Pn{\bar 3}m$ and $Pa{\bar 3}$. A special care should be taken to discriminate between these two cases. We analyze the relevant structure-factor amplitudes
Externí odkaz:
http://arxiv.org/abs/cond-mat/0212521
Autor:
Nikolaev, A. V., Michel, K. H.
Starting from a multipole expansion of intra- molecular Coulomb interactions, we present configuration interaction calculations of the molecular energy terms of the hole configurations hu^m, m=2-5, of C60^{m+} cations, of the electron configurations
Externí odkaz:
http://arxiv.org/abs/cond-mat/0205392