相关论文: Substrate suppression of oxidation process in pnic…
In the quest for materials hosting Kitaev spin liquids, much of the efforts have been focused on the fourth- and fifth-row transition metal compounds, which are spin-orbit coupling assisted Mott insulators. Here, we study the structural and…
We report on a Ni L$_{2,3}$ edges x-ray absorption spectroscopy (XAS) study in $R$NiO$_3$ perovskites. These compounds exhibit a metal to insulator ($MI$) transition as temperature decreases. The L$_{3}$ edge presents a clear splitting in…
To leading order in displacement size, the scattering of electrons in a Cu-O plane from O displacements perpendicular to that plane is due to spin-orbit coupling. This scattering is investigated with the following results: (1) As a…
We have studied, using molecular dynamics simulations, the pressure-induced melting in a monolayer of soft repulsive spherocylinders whose centers of mass are constrained to move on the surface of a sphere. We show that the orientational…
The entanglement between $SU(2) \otimes SU(2)$ internal degrees of freedom of parity and helicity for reflected and transmitted waves of Dirac-like particles scattered by a potential step along an arbitrary direction on the $x-y$ plane is…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure…
The coupling between electron orbital momentum and spin momentum, known as spin-orbit coupling (SOC), is a fundamental origin of a multitude of fascinating physical phenomena, especially it holds paramount significance in the realm of…
We study the evolution of magnetic structure driven by a synthetic spin-orbit coupling in a one-dimensional two-component Bose-Hubbard model. In addition to the Mott insulator-superfluid transition, we found in Mott insulator phases a…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Silicene has shown great application potential as a versatile material for nanoelectronics, particularly promising as building block for spintronic applications. Unfortunately, despite its intriguing properties, such as relatively large…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
Mechanical stacking of two dissimilar materials often has surprising consequences for heterostructure behavior. In particular, a two-dimensional electron gas (2DEG) is formed in the heterostructure of the topological crystalline insulator…
In our study, we conduct magnetization and heat capacity measurements to investigate field induced magnetic phase transitions within the newly synthesized compound K2Ni2(SeO3)3, a spin-1 dimer system arranged on a triangular lattice. From…
NiTe2, a type-II Dirac semimetal with strongly tilted Dirac band, has been explored extensively to understand its intriguing topological properties. Here, using density-functional theory (DFT) calculations, we report that the strength of…
Bismuth oxide (Bi$_2$O$_3$) is a polymorphic material of considerable technological interest, with applications spanning from heterogeneous catalysis to next-generation nanoelectronics. Despite its relevance, systematic investigations of…
Spin plays a key role in physical and chemical reactions, such as oxygen evolution and hydrogen evolution reactions (OER/HER); but the spin-activity correlation has remained unclear. Based on a transition metal (TM)-doped PtN2 monolayer…
Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…
Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and…
Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural…