Raquel Lizárraga

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide

We present a study of the structural phase transition and the mechanical and thermodynamic properties of UO

Disorder-induced metallicity in amorphous graphene

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First Principles Theory of the hcp-fcc Phase Transition in Cobalt

by means of the local density approximation (LDA)+

Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites

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Liquid-state properties from first-principles density functional theory calculations: Static properties

approach. A phase transition pressure of 40 GPa is obtained from theory at 0 K, and agrees well with the experimental value of 42 GPa. The pressure-induced enhancements of elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of the ground-state fluorite phase are predicted. The phonon spectra of both the ground state fluorite structure and high-pressure cotunnite structure calculated by the supercell approach show that the cotunnite structure is dynamically unstable under ambient pressure. Based on the imaginary mode along the

On the bonding situation in TlCo2Se2

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Conditions for Noncollinear Instabilities of Ferromagnetic Materials

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Structure discovery for metallic glasses using stochastic quenching

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