Related papers: Structural dimerization and charge-orbital orderin…
LV4O8 (L = Yb, Y, Lu) compounds are reported to crystallize in a structure similar to that of the orthorhombic CaFe2O4 structure-type, and contain four inequivalent V sites arranged in zigzag chains. We confirm the structure and report the…
Exotic properties in single or few layers of van der Waals materials carry great promise for applications in nanoscaled electronics, optoelectronics and flexible devices. The established, distinct examples include extremely high mobility…
Low-dimensional multiferroicity, though highly scarce in nature, has attracted great attention due to both fundamental and technological interests. Using first-principles density functional theory, we show that ferromagnetism and…
One-dimensional (1D) metallic mirror-twin boundaries (MTBs) in monolayer transition metal dichalcogenides (TMDCs) exhibit a periodic charge modulation and provide an ideal platform for exploring collective electron behavior in the confined…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…
Two-dimensional (2D) ferroelectrics offer the potential for ultrathin flexible nanoelectronics, typically utilizing a metal-ferroelectric-metal sandwich structure as the functional unit. Electrodes can either contribute free carriers to…
Emergent phenomena driven by electronic reconstructions in oxide heterostructures have been intensively discussed. However, the role of these phenomena in shaping the electronic properties in van der Waals heterointerfaces has hitherto not…
We survey the state-of-the-art knowledge of ferroelectric and ferroelastic group-IV monochalcogenide monolayers. These semiconductors feature remarkable structural and mechanical properties, such as a switchable in-plane spontaneous…
Long before the recent fascination with two-dimensional materials, the critical behaviour and universality scaling of phase transitions in low-dimensional systems has been a topic of great interest. Particularly intriguing is the case of…
Two- or three-dimensional metals are usually well described by weakly interacting, fermionic quasiparticles. This concept breaks down in one dimension due to strong Coulomb interactions. There, low-energy electronic excitations are expected…
Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…
The effect of strain on the magnetic order and band structure of single-layer CrAsS$_4$ has been investigated by first-principles calculations based on density functional theory. We found that single-layer CrAsS$_4$ was an antiferromagnetic…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
The metal-insulator transition (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…
Broken symmetry is the essence of exotic properties in condensed matters. Tungsten ditelluride, WTe$_2$, exceptionally takes a non-centrosymmetric crystal structure in the family of transition metal dichalcogenides, and exhibits novel…
Lithium-rich complex transition-metal oxides Li$_2$MoO$_3$, Li$_2$RuO$_3$, Li$_3$RuO$_4$, Li$_3$NbO$_4$, Li$_5$FeO$_4$, Li$_5$MnO$_4$ and their derivatives are of interest for high-capacity battery electrodes. Here, we report a…
The phenomenon of self-assembly of constituent elements to form molecules at low temperatures appears ubiquitously in transition metal compounds with orbital degrees of freedom. Recent progress in local structure studies using synchrotron…
Gaining growing attention in spintronics is a class of magnets displaying zero net magnetization and spin-split electronic bands called altermagnets. Here, by combining density functional theory and symmetry analysis, we show that RuF$_4$…
Vanadium disulfide (VS_{2}) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report…