Effect of Mechanical Strain on the Electronic and Magnetic Properties of UTe 2

Unconventional superconductors have challenged current experimental and theoretical understandings of

superconductivity, leading to an emergent research path for quantum materials science. Recently, Uranium-based

compounds such as UGe 2, UReGe, and UCoGe, have been studied due to their wide range of physical attributes. Among

them, a newly rediscovered unconventional superconductor, UTe 2 has attracted large attention due to evidence of the

spin-triplet state and magnetic phase transitions under external magnetic fields. U-based superconductors are

challenging for traditional density functional theory (DFT) electronic structure methods due to the unphysical electron

self-interaction that tends to delocalize the d & f orbitals. The DFT+U method helps correct this error by imposing a

penalty on partially occupied orbitals, encouraging localization, and improving the electronic structure. However, the

value of U has to be determined on a case-by-case basis. Using first-principle calculations, in this work, we screened for

an appropriate exchange-correlation function and U parameter to reproduce known electronic structure characteristics of

the material. We then used such model to identify the UTe 2 magnetic ground state. Continuing this work, the selected

computational parameters will be used to probe the mechanical properties and band structure of UTe 2 as a function of

tensile and compressive strain. We hope our work will provide guidance about how to tune the properties of UTe 2 using

mechanical strain.