139 citations · 423 across the 6 of their papers we have counts for
6 papers · 1 filter
Thermoelectric transport trends in group 4 half-Heusler alloys
Kristian Berland, Nina Shulumba, Olle Hellman +2
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional the…
A nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon
D. S. Kim, O. Hellman, J. Herriman +7
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature,…
Intrinsic localized mode and low thermal conductivity of PbSe
Nina Shulumba, Olle Hellman, Austin J. Minnich
Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for their exceptional thermoelectric properties and strongly anharmonic lattice dynamics. Although PbTe has received…
Finite temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations
Elham Mozafari, Nina Shulumba, Peter Steneteg +2
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disor…
Anharmonicity changes the solid solubility of an alloy at high temperatures
Nina Shulumba, Olle Hellman, Zamaan Raza +5
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principl…
Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab-initio molecular dynamics
Nina Shulumba, Björn Alling, Olle Hellman +4
We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, an…