Manipulating the type and degree of spin and exchange disorder in a crystal lattice provides new design principles to create highly tunable magnetic order.
Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector.
High entropy ceramics provide enhanced flexibility for tailoring a wide range of physical properties, emerging from the diverse chemical and configurational degrees of freedom.
Using first-principles calculations and group-theory-based models, we study the stabilization of ferrielectricity (FiE) in CuInP2Se6.
Using ab initio tight-binding approaches, we investigate Floquet band engineering of the 1T' phase of transition metal dichalcogenides (MX2, M = W, Mo and X = Te, Se, S) monolayers under the irradiation with circularly
Neutron scattering reveals easy and complete switching between planar and axial spins upon doping with Li in antiferromagnetic MnTe. Easy control of the spin orientation is a crucial step towards increasing functionalities and developing easy
The performance of energy storage materials is often governed by their structure at the atomic scale.
Large-scale numerical calculations reveal fluctuating spin and charge stripes intertwined with pair-density-wave
a-RuCl3 is a prime candidate for the Kitaev-type quantum spin liquid relevant to noise-resilient solid state quantum gates.