Nina Shulumba

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We develop a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti_{1-x}Al_{x}N alloy as a model system, we calculate the isostructural phase diagram by finding the global minimum of the free energy corresponding to the true equilibrium(More)
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 the most attention, PbSe has a lower thermal conductivity and a nonlinear temperature dependence of thermal resistivity despite being stiffer, trends that prior first-principles(More)
Nina Shulumba, Björn Alling, Olle Hellman, Elham Mozafari, Peter Steneteg, Magnus Odén and Igor Abrikosov, Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab initio molecular dynamics, 2014, Physical Review B. Condensed Matter and Materials Physics, (89), 17, 174108. http://dx.doi.org/10.1103/PhysRevB.89.174108(More)
Nina Shulumba,1 Zamaan Raza,1 Olle Hellman,1,2 Erik Janzén,1 Igor A. Abrikosov,1,3 and Magnus Odén1 1Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden 2Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125, USA 3Materials Modeling and Development(More)
Nina Shulumba, 2 Olle Hellman, 1 Zamaan Raza, Björn Alling, 4 Jenifer Barrirero, 1 Frank Mücklich, Igor A. Abrikosov, 5 and Magnus Odén Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden. Functional Materials, Saarland University, Campus D3 3, D-66123 Saarbrücken, Germany. Division of Engineering and(More)
E. Mozafari,1,* N. Shulumba,1 P. Steneteg,1 B. Alling,1,2 and Igor A. Abrikosov1,3 1Department of Physics, Chemistry and Biology, Linköping University, SE-58183 Linköping, Sweden 2Max-Planck-Institut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany 3Materials Modeling and Development Laboratory, NUST “MISIS”, 119049 Moscow, Russia (Received 9 May 2016;(More)
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