29 citations · 147 across the 11 of their papers we have counts for
11 papers
Structural and electronic properties of the incommensurate host-guest Bi-III phase
Daniela Kartoon, Guy Makov
At high pressure, bismuth acquires a complex incommensurate host-guest structure, only recently discovered. Characterizing the structure and properties of this incommensurate phase…
The driving force behind the distortion of one-dimensional monatomic chains - Peierls theorem revisited
Daniela Kartoon, Uri Argaman, Guy Makov
The onset of distortion in one-dimensional monatomic chains with partially filled valence bands is considered to be well-established by the Peierls theorem, which associates the di…
Liquid structure and temperature invariance of sound velocity in supercooled Bi melt
M. Emuna, M. Mayo, Y. Greenberg +4
Structural rearrangement of liquid Bi in the vicinity of the melting point has been proposed due to the unique temperature invariant sound velocity observed above the melting tempe…
Anomalous and normal dependence of the sound velocity in the liquid Bi-Sb system
Moran Emuna, Yaron Greenberg, Eyal Yahel +1
The sound velocity in selected liquid alloys of the isomorphous Bi-Sb system was measured as a function of temperature to a high accuracy of 0.2%. The sound velocity temperature co…
Thermodynamic properties of titanium from ab-initio calculations
Uri Argaman, Eitan Eidelstein, Ohad Levy +1
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found t…
Novel experimental design for high pressure - high temperature electrical resistance measurements in a 'Paris-Edinburgh' large volume press
Shlomi Matityahu, Moran Emuna, Eyal Yahel +2
We present a novel experimental design for high sensitivity measurements of the electrical resistance of samples at high pressures (0-6GPa) and high temperatures (300-1000K) in a '…
Higher Ionization Energies of Atoms in Density Functional Theory
Uri Argaman, Guy Makov, Eli Kraisler
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of…
Ensemble v-representable ab-initio density functional calculation of energy and spin in atoms: atest of exchange-correlation approximations
Eli Kraisler, Guy Makov, Itzhak Kelson
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradie…
On the relation between the microscopic structure and the sound velocity anomaly in elemental melts of groups IV, V, VI
Yaron Greenberg, Eyal Yahel, El'ad N. Caspi +3
The sound velocity of some liquid elements of groups IV, V and VI, as reported in the literature, displays anomalous features that set them apart from other liquid metals. In an ef…
Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities
Eli Kraisler, Guy Makov, Nathan Argaman +1
In the framework of Kohn-Sham density-functional theory, systems with ground-state densities that are not pure-state v-representable in the non-interacting reference system (PSVR)…
Thermodynamics as an alternative foundation for zero-temperature density functional theory and spin density functional theory
Nathan Argaman, Guy Makov
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking…