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In recent decades, novel magnetism of $d$- and $f$-electron compounds has been discussed very intensively both in experimental and theoretical research fields of condensed matter physics. It has been recognized that those material groups…
We present a comprehensive experimental and ab-initio study of the $S=1/2$ Mo$^{5+}$ system, KMoOP$_2$O$_7$, and show that it realizes the $S = 1/2$ Heisenberg chain antiferromagnet model. Powder neutron diffraction reveals that…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
The magnonic excitations of a dimerized, one-dimensional, antiferromagnetic chain can be trivial or topological depending on the signs and magnitudes of the alternating exchange couplings and the anisotropy. The topological phase that…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Quantum and thermal behaviors of low-dimensional mixed-spin systems are investigated with particular emphasis on the design of molecule-based ferromagnets. One can obtain a molecular ferromagnet by assembling molecular bricks so as to…
Magnetization curves of two rectangular metal-organic coordination networks formed by the organic ligand TCNQ (7,7,8,8-tetracyanoquinodimethane) and two different (Mn and Ni) 3d transition metal atoms [M(3d)] show marked differences that…
The properties of metal-organic frameworks (MOFs) are expected to be sensitive to external pressures because of their inherently flexible structures. Although pressure-driven structural transitions have been intensively studied, the…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
Previous studies have accurately determined the effect of transition metal point defects on the properties of bcc iron. The magnetic properties of transition metal monolayers on the iron surfaces have been studied equally intensively. In…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
Superconducting [(Li(1-x)Fex)OH](Fe(1-y)Liy)Se (x ~ 0.2, y ~ 0.08) was synthesized by hydrothermal methods and structurally characterized by single crystal X-ray diffraction. The crystal structure contains anti-PbO type (Fe(1-y)Liy)Se…
The apparently inimical relationship between magnetism and superconductivity has come under increasing scrutiny in a wide range of material classes, where the free energy landscape conspires to bring them in close proximity to each other.…
Discovery of intrinsic two-dimensional (2D) magnetic materials is crucial for understanding the fundamentals of 2D magnetism and realizing next-generation magnetoelectronic and magneto-optical devices. Although significant efforts have been…
Two-dimensional (2D) materials with frustrated crystal geometries can host strongly correlated electrons, potentially leading to a range of exotic many-body quantum phases such as Mott insulators, quantum spin-liquids, and Kondo lattices.…
Recently, the superconductivity in a metal-organic framework (MOF) has been discovered for the first time in copper(II) benzenehexathiolate ([Cu$_3$(C$_6$S$_6$)]$_n$, Cu-BHT). The Cu atoms form a two-dimensional perfect Kagome lattice,…
The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others…
Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…