In this work, we present the analysis of the structural, energetic, hyperfine and electronic properties of the compound (CdMoO4), for which a unitary cell with 18 atoms was studied. This study was performed by using first-principle calculations within the Density Functional Theory (DFT) formalism, using the Full Potential Linear Augmented Plane Wave (FP-LAPW) computational tool. We used the Generalized Gradient Approximation. All calculation procedures were performed using the computer code of the WIEN2k software. Given this premise, from experimental data applied in computational simulation calculations, the optimization of crystalline geometry, network parameters and unit cell volume were obtained. It was found from the graph depicting the change in energy relative to volume that the most energy-stable cell was increased by a percentage of 5% of the experimental as the ratio between cea network parameters (c/a) increased 0,5%, which corresponds to an increase in network parameters and interatomic distances. In the optimized crystal structure, each Cd ion is coordinated by eight O ions at a distance of 2,45 and 2,44 Å, while each Mo ion is coordinated by four O ions at an interatomic distance of 1,79 Å, as well as the ions. network parameters obtained were a = b = 5,23183 Å and c = 11,41747 Å, which corresponds to a total volume of 312,520192 𝐵𝑜ℎ𝑟3. The theoretical results were compared with the experimental data, and according to this approach, it was found that both are approximately equivalent, demonstrating the good accuracy of DFT in obtaining cell optimization. The electrical properties of the CdMoO4 compound were analyzed based on the theoretical results obtained for the Electric Gradient Field (EFG) at the Mo site, which were compared with experimental data. In the simulation we obtained 7,28 x 1021 V/m2 which is a higher result than the experimental value found in the literature, in which the obtained EFG was 5,73 x 1021 V/m2. For the EFG at the Cd site, a value of 1,90 x 1021 V/m2 was obtained. The Density of States (DOS) graphs were also obtained, in which a gap of 2,28 eV was obtained, lower than the literature around ~ 3,8 eV, which may be justified by the underestimation. DFT electron band gap for transition metal oxides which can be corrected using DFT + U. Despite this the hyperfine properties are well represented.
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