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The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…
Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
We use the phase-field method to study the martensitic transformation at the nanoscale. For nanosystems such as nanowires and nanograins embedded in a stiff matrix, the geometric constraints and boundary conditions have an impact on…
Hybrid organic inorganic formate perovskites, AB(HCOO)$_3$, is a large family of compounds which exhibit variety of phase transitions and diverse properties. Some examples include (anti)ferroelectricity, ferroelasticity,…
Non-linear ac magnetic susceptibility terms viz. quadratic, chi2, and cubic, chi3, were measured versus temperature and frequency for a series of the sigma-phase Fe(100-x)Mo(x) (47<x<53) compounds. Clear evidence was found that the ground…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagom\'e sublattice, a geometrically magnetically frustrated lattice, ultimately…
We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
Precursor phenomena observed prior to the martensite phase transition plays a critical role towards the understanding of important technological properties of shape memory and magnetic shape memory alloys (MSMAs). The premartensite (PM)…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
A fundamental challenge in materials science pertains to elucidating the relationship between stoichiometry, stability, structure, and property. Recent advances have shown that machine learning can be used to learn such relationships,…
The persistence of the first-order transition line in the phase diagram of mesoscopic Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8}$ vortex matter is detected down to a system size of less than hundred vortices. Precise and highly-sensitive to bulk…
Discovering materials that must simultaneously satisfy multiple competing constraints remains a central challenge in computational materials design, particularly in data-scarce regimes where conventional data-driven approaches are least…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
Crystalline Co$_{x}$Cu$_{1-x}$ alloys show interesting magnetic behavior over the entire concentration regime. We here present a fully self- consistent first principles electronic structure studies of the electronic structure and magnetic…
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. However, because of conflicting requirements, the design of…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…