Related papers: Understanding Magnetic Properties of Actinide-Base…
The magnetic ground-state properties of the periodic Anderson model with a regular depletion of the correlated sites are analyzed within different theoretical approaches. We consider the model on the one-dimensional chain and on the…
Complex oxide thin films and heterostructures offer a wide range of properties originating from the intrinsic coupling between lattice strain and magnetic/electronic ordering. This article reviews experimental, phenomenological, and…
Antiferromagnets (AFMs) with zero net magnetization are proposed as active elements in future spintronic devices. Depending on the critical thickness of the AFM thin films and the measurement temperature, bimetallic Mn-based alloys and…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
We report on the magnetic properties of the supra-molecular compound iron(II) phthalocyanine in its alpha-form. dc- and ac-susceptometry measurements and Mossbauer experiments show that the iron atoms are strongly magnetically coupled into…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant magnets, are too complex to be described by any explicit…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
The mechanical properties are essential for structural materials. The analyzed 360 data on four mechanical properties of steels, viz. fatigue strength, tensile strength, fracture strength, and hardness, are selected from the NIMS database,…
In this work, we employ a machine-learning-assisted high-throughput density functional theory framework to systematically investigate the stability, electronic structure, and magnetic ground states of 234 M$_4$X$_3$T$_x$ MXenes. The machine…
Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…
Superconductivity arises in the layered iron-pnictide compounds when magnetic long range order disappears. We use first principles density functional methods to study magnetic arrangements that may compete with long range order near the…
The series of intermetallic compounds $R$NiSi$_3$ ($R$ = rare earth) shows interesting magnetic properties evolving with $R$ and metamagnetic transitions under applied magnetic field for some of the compounds. The microscopic magnetic…
Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example,…
The recent discovery of iron ferropnictide superconductors has received intensive concerns on magnetic involved superconductors. Prominent features of ferropnictide superconductors are becoming apparent: the parent compounds exhibit…
Magnetic properties of uranium and neptunium compounds showing the coexistence of Kondo screening effect and ferromagnetic order are investigated within the Anderson lattice Hamiltonian with a two-fold degenerate $f$-level in each site,…
We report a microscopic investigation of the magnetic structure and electronic properties of LaMnSi in its antiferromagnetic (AFM) state using nuclear magnetic resonance (NMR). Field-swept $^{55}$Mn- and $^{139}$La-NMR spectra, as well as…
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened…
Magnetic metal-organic frameworks (MMOFs), where magnetic metal nodes are connected into a crystal structure by organic linkers, have a potential to host exotic magnetic states. We present a study of bulk magnetic properties of four…