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Fluid phase transitions inside single, isolated carbon nanotubes are predicted to deviate substantially from classical thermodynamics. This behaviour enables the study of ice nanotubes and the exploration of their potential applications. Here we report mea ...
Ideal adsorbed solution theory (LAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform ...
Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...
Isotropic and anisotropic magnetic behavior of the frustrated spin-chain compound beta-TeVO4 is reported. Three magnetic transitions observed in zero magnetic field are tracked in fields applied along different crystallographic directions using magnetizati ...
In this work, using zero kelvin ab initio calculations, we revisit the structure and ferroelectric phase transition in antiphase domain boundaries (APBs) in SrTiO3 (STO), which has been previously addressed in terms of a phenomenological approach. We confi ...
Enhancement of ferroelectric properties, both spontaneous polarization and Curie temperature under negative pressure had been predicted in the past from first principles and recently confirmed experimentally. In contrast, piezoelectric properties are expec ...
We report on a detailed investigation of the spin-1 J1−J2−J3 Heisenberg model, a frustrated model with nearest-neighbor coupling J1, next-nearest neighbor coupling J2, and a three-site interaction J3[(Si−1⋅Si)(Si⋅Si+1)+H.c.] previously studied in [Phys. Re ...
In the antiferromagnetic ground state, below T-N similar or equal to 5.7 K, Ca2CoSi2O7 exhibits strong magnetoelectric coupling. For a symmetry-consistent theoretical description of this multiferroic phase, precise knowledge of its crystal structure is a p ...
The high Curie temperature (T-C similar to 825 degrees C) of BiFeO3 has made this material potentially attractive for the development of high-T-C piezoelectric ceramics. Despite significant advances in the search of new BiFeO3-based compositions, the piezo ...
The phase diagram of the spin-1 chain with bilinear-biquadratic and next-nearest-neighbor interactions, recently investigated by Pixley, Shashi, and Nevidomskyy [Phys. Rev. B 90, 214426 (2014)], has been revisited in the light of results we have recently o ...
