Related papers: Three-dimensional electronic instabilities in poly…
Bilayer antiferromagnets CrX$_{3}$ (X $=$ Cl, Br, and I) are promising materials for spintronics and optoelectronics that are rooted in their peculiar electronic structures. However, their bands are often hybridized from the interlayer…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Altermagnetism defies conventional classifications of collinear magnetic phases, standing apart from ferromagnetism and antiferromagnetism with its unique combination of spin-dependent symmetries, net-zero magnetization, and anomalous Hall…
Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable…
Ground state of the periodic Anderson model on a cubic lattice is investigated by mean-field calculations, with focusing on the possibility of charge ordering. We show that three different charge-ordered phases appear at 3/2 filling, which…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
The antiferromagnetic three-state Potts model on the simple-cubic lattice is studied using Monte Carlo simulations. The ordering in a medium temperature range below the critical point is investigated in detail. Two different regimes have…
We study the antiferromagnetic phase of the C60-polymer doped with one electron per one C60 by using a tight-binding model with long-range Coulomb interactions. The model is solved by the unrestricted Hartree-Fock approximation, and a phase…
We have performed x-ray photoemission spectroscopy on the system of noncentrosymmetric superconductor, Li$_2$(Pd$_x$Pt$_{1-x}$3)B. For Li$_2$Pt$_3$B, we found 2 major peaks with 2 other weak components, and the band calculations were in…
We report a temperature dependent x-ray diffraction study of the electronic ordering instabilities in the kagome material CsV$_3$Sb$_5$. Our measurements between 10 K and 120 K reveal an unexpected reorganization of the three-dimensional…
An effective-medium theory for studying the electronic structure of the orientationally disordered A3C60 fullerides is developed and applied to study various normal-state properties. The theory is based on a cluster-Bethe-lattice method in…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
We report very highly resolved photoemission spectra of NiS(1-x)Se(x) across the so-called metal-insulator transition as a function of temperature as well as composition. The present results convincingly demonstrate that the low…
The phenomenology and radical changes seen in materials properties traversing a quantum phase transition has captivated condensed matter research over past decades. Strong electronic correlations lead to novel electronic ground states,…
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…
Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associated to spin dynamics. The recently discovered layered…
Fullerene solids doped with alkali metals (A$_3$C$_{60}$, A = K, Rb, Cs) exhibit a superconducting transition temperature ($T_c$) as high as 40 K, and their unconventional superconducting properties have been a subject of debate. With…
At high pressure, bismuth acquires a complex incommensurate host-guest structure, only recently discovered. Characterizing the structure and properties of this incommensurate phase from first principles is challenging owing to its…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
Zero-temperature or quantum phase transitions in itinerant electronic systems both with and without quenched disordered are discussed. Phase transitions considered include, the ferromagnetic transition, the antiferromagnetic transition, the…