Computational prediction of new magnetic materials

The discovery of new magnetic materials is a big challenge in the field of modern materials science. We report the development of a new extension of the evolutionary algorithm USPEX, enabling the search for half-metals (materials that are metallic only in one spin channel) and hard magnetic materials. First, we enabled the simultaneous optimization of stoichiometries, crystal structures, and magnetic structures of stable phases. Second, we developed a new fitness function for half-metallic materials that can be used for predicting half-metals through an evolutionary algorithm. We used this extended technique to predict new, potentially hard magnets and rediscover known half-metals. In total, we report five promising hard magnets with high energy product (|BH|MAX), anisotropy field (Ha), and magnetic hardness (κ) and a few half-metal phases in the Cr-O system. A comparison of our predictions with experimental results, including the synthesis of a newly predicted antiferromagnetic material (WMnB2), shows the robustness of our technique. © 2022 Author(s).Russian Science Foundation, RSF, (19-72-30043)The theoretical study of ferromagnets and DFT + DMFT calculations were supported by the Russian Science Foundation (Grant No. 19-72-30043). We thank Dr. V. A. Mukhanov for assistance in high-pressure experiments and I. V. Blinov, P. Y. Plechov, and A. N. Vasilyev for their help in the initial stages of this project

Study of the association between the donors and recipients angiotensin-converting enzyme insertion/deletion gene polymorphism and the acute renal allograft rejection

BACKGROUND: Angiotensin converting enzyme (ACE) is involved in various pathophysiological conditions including renal function. ACE levels are under genetic control. OBJECTIVES: This study was designed to investigate the association between the donors and recipients ACE-I/D gene polymorphism and risk of acute rejection outcome in renal allograft recipients. PATIENTS AND METHODS: ACE-I/D polymorphism was determined in 200 donor-recipient pairs who had been referred to Afzalipour hospital in Kerman. ACE-I/D polymorphism was detected using polymerase chain reaction (PCR). Acute rejection (AR) during at least six months post-transplantation was defined as a 20% increase in creatinine level from the postoperative baseline in the absence of other causes of graft dysfunction which responded to antirejection therapy. RESULTS: The observed allele frequencies were II 9.8%, ID 35.6% and DD 44.4% in donors and II 9.8%, ID 35.1% and DD 52.7% in recipients. There were no significant association between ACE genotypes and AR episodes (ORID=0.96 [0.18-5.00] and ORDD: 1.24 [0.25-6.07] for the donors) and (ORID: 0.29 [0.06-1.45] and ORDD: 0.75 [0.19-2.90] for the recipients). CONCLUSIONS: It seems that donor and recipient ACE-I/D genotype might not be a risk factor for acute renal allograft rejection. However, due to conflicting results from this and other studies, multicenter collaborative studies with more participants and concomitant evaluation of ACE polymorphism with other polymorphisms in renin-angiotensin system (RAS) are suggested to determine whether ACE genotypes are significant predictors of renal allograft rejection