Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Holender, J. M."'
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are based on den
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9602001
Autor:
Holender, J. M., Gillan, M. J.
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated equilibri
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9510001
First-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standard LDA technique on the equilibrium structure and energetics of rutile
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9508010
Autor:
Holender, J. M., Gillan, M. J.
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique, with the sys
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9507002
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The calculated radial d
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9506008
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data for the stoi
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9506002
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and reverse corners,
Externí odkaz:
http://arxiv.org/abs/mtrl-th/9505001
Autor:
Holender, J. M., Sol\tys, J.
Publikováno v:
Journal of Applied Physics; 11/15/1989, Vol. 66 Issue 10, p4743, 4p
Publikováno v:
Philosophical Magazine Letters; Aug1995, Vol. 72 Issue 2, p135-142, 8p
Autor:
Holender, J. M., Morgan, G. J.
Publikováno v:
Philosophical Magazine Letters; May1992, Vol. 65 Issue 5, p225-231, 7p