Pressure induced phase transitions of urea are identified. The violation of Born stability criteria in the P212121 structure along with acoustic mode softening in the U–R direction are responsible for P212121 → P21212.

An ab initio study on the impact of hydrostatic pressure and strain on the electronic properties of an unexplored class of ternary Zintl phases KZnX (X = P, As, Sb) is reported. Density functional theory (DFT) based studies revealed that all the three materials are direct band gap semiconductors under ambient conditions. We have theoretically demonstrated that KZnX can be driven into different metallic phases under pressure. In contrast, by applying strain the compounds can be realized as topological insulators. This is confirmed by the observed non-trivial topological character in the electronic band structure of the present ternary systems. For the precise determination of low energy band topology, the Tran Blaha modified Becke-Johnson (TBmBJ) exchange potential was used by incorporating spin-orbit coupling. The concomitant change of electronic band shapes as a function of pressure indicates a semi-metallic nature in KZnX (X = P, As, Sb) at 30 GPa, 21 GPa and 11 GPa respectively. Based on an analysis of the parity eigenvalues, we anticipate that a band inversion occurs between the Zn-s and X-p states, thus demonstrating a weak topological behaviour in semi-metallic states. Also, a weak non-trivial topologically insulating phase is realized in strained KZnAs (18%) and KZnSb (10%) which appears to be due to overlapping of the Zn-s and X-p orbitals. The calculated surface spectral functions further validate the non-triviality of strained KZnX (X = As, Sb), whereas strained KZnP is found to be a trivial insulator. We confirm the topological behaviour of these materials by calculating topological surface states and defining a Z topological invariant. Our work based on sophisticated first-principles calculations highlights that both pressure and strain can trigger topological phases in non-symmorphic trivial band insulators even with a weak spin orbit interaction. This study paves the way for realizing semi-metallic and topological insulating states in non-symmorphic ternary semiconductors, which have not been experimentally demonstrated so far.

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Inorganic metal azides M(N3)2 (M  =  Sr, Ba) and metal nitrates M(NO3)2 (M  =  Sr, Ba) are interesting materials due to their wide range of industrial usefulness as gas generators, pyrotechnics, photo graphic materials and explosives. In this work, we explore the mechanical, vibrational (infrared, phonon dispersion), Born effective charge (BEC) and thermodynamic properties of these materials to understand the sensitivity correlation studies using plane wave pseudopotential method. As these materials are layered with crucial non bonding interactions, the generalized gradient approximation with Tkatchenko–Scheffler (for Sr(N3)2) and Ortmann–Bechstedt–Schmidt (for Ba(N3)2) dispersion correction methods are adopted to compute accurate ground state properties with norm-conserving pseudopotentials. The calculated lattice parameters, unit cell volumes, bond lengths are well reproduced with 1% deviation when compared to the experimental and previously reported theoretical data. The mechanical (single crystal, poly-crystalline elastic constants) property correlations corroborate with the experimental impact sensitivity trend. The vibrational, phonon dispersion spectra’s, BEC’s, thermodynamic properties calculated with density functional perturbative theory approach provide better conclusions about the dynamical stability and polarization (optical sensitivity) trends. From the BEC results we propose that M(NO3)2 (M  =  Sr, Ba) materials may find various optical applications too. Overall, we tried to explain the crucial reasons for the differences in energetic properties of the studied materials.