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We report a new metastable gamma polymorph of mixed metal borohydride LiSc(BH4)4. Using Density Functional Theory calculations with dispersion corrections, we prove importance of van der Waals H...H interactions for correct theoretical description of the title compound. We propose the ordered ground state structure (alpha form) and revise the recently reported beta phase, now describing it as a solid solution, LiSc(BH4)4-xClx, x~0.7. The LiSc(BH4)4 polymorphism is rationalized using Zr(BH4)4 type structure with Sc --> Zr and Li in the interstitial face-centered positions.
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compounds thermodynamic stability. Careful treatment
Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to calculate the form
The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, often times good candidates are lost due to the uncerta
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is shown to match
CeCuAl3 and CeAuAl3, crystallizing in the non-centrosymmetric BaNiSn3 tetragonal structure, are known mainly for their unusual neutron scattering spectra involving additional excitations ascribed to vibron quasi-bound quantum state in CeCuAl3 and ant