Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe(M = Ga, In) chalcopyrite compounds.

We explored the pressure-induced structural phase transitions and elastic properties of AuMTe (M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both generalized gradient and local density approximations. Thermodynamic properties were further assessed through the quasi-harmonic model. We determined the transition pressures for the phase shift from the chalcopyrite structure to the NaCl rock-salt phase in both AuGaTe and AuInTe.

Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO.

We presented the results of various aspects related to structural, elastic, electronic, dynamic, and magnetic parameters of cubic perovskite CeCrO by means of the full-potential linearized augmented plane wave (FP-LAPW) approach. The calculation of the unit cell volume against the total energy curve confirms that CeCrO exhibits higher energetic stability in the ferromagnetic (FM) order. Calculated structural aspects at equilibrium demonstrate excellent similarity to present information, lending credibility to our results.

Physical properties of Be-Based fluoroperovskite compounds XBeF(X = K, Rb): a first-principles study.

In this work, we have conducted an ab initio computational research of the pressure impact on the structural, elastic, thermodynamic, electronic, and optical properties of Be-based fluoroperovskite XBeF3 (X= K, Rb) compounds by using GGA+ PBEsol functional based on DFT in the CASTEP Package. These compounds' ground state characteristics were examined, including the lattice parameters, coefficient compressibility (B), and its pressure derivative(B'). Structural characterization shows that these compounds keep a cubic crystal structure with the impact of stress till 18 GPa.

Electronic structure and optical properties of TaNO: An ab initio study.

We performed ab initio calculations to study the structural and optoelectronic properties of simple and slab phase TaNO using density functional theory (DFT), in which the full potential augmented plane wave (FP-LAPW) method was implemented using the computational code Wien 2k. The modified Becke-Johnson potential (mBJ-GGA) was used for these calculations. The calculated band structure and electronic properties revealed an indirect bandgap for simple TaNO (3.

Elastic, electronic, chemical bonding and thermodynamic properties of the ternary nitride CaTiN: Ab initio predictions.

In order to shed light on the unexplored properties of the ternary nitride CaTiN, we report for the first time the results of an ab initio study of its structural, electronic, elastic, chemical bonding and thermodynamic properties. Calculated equilibrium structural parameters are in excellent concordance with available experimental data. Electronic properties were explored through the calculation of the energy band dispersions and density of states.