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Chiral anomaly implies the existence of non-dissipative transport phenomena, such as the chiral magnetic effect. At second order in the derivative expansion, novel quantum transport phenomena emerge. In this paper, we focus on the anomalous…
We present a theoretical investigation of the anomalous ferroelectricity of mixed-stack charge transfer molecular crystals, based on the Peierls-Hubbard model, and first principles calculations for its parameterization. This approach is…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field, and were…
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay between the crystal structure and the electron dynamics by…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
Chirality is a ubiquitous phenomenon in which a symmetry between left- and right-handed objects is broken, examples in nature ranging from subatomic particles and molecules to living organisms. In particle physics, the weak force is…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…
Metal atoms on graphene, when ionized, can act as a point charge impurity to probe a charge response of graphene with the Dirac cone band structure. To understand the microscopic physics of the metal-atom-induced charge and spin…
We investigate black-body induced energy shifts for low-lying levels of atomic systems, with a special emphasis on transitions used in current and planned high-precision experiments on atomic hydrogen and ionized helium. Fine-structure and…
We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…
In correlated compounds containing cations in high formal oxidation states (assigned by assuming that anions attain full valence shells), the energy of ligand to cation charge transfer can become small or even negative. This yields…
With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…
It is shown that the double exchange Hamiltonian, with weak antiferromagnetic interactions, has a rich variety of first order transitions between phases with different electronic densities and/or magnetizations. For band fillings in the…
The interplay between charge density wave (CDW) order and superconductivity has attracted much attention. This is the central issue of along standing debate in simple transition metal dichalcogenides without strong electronic correlations,…
Intermetallic silicide compounds, LaScSi and Y$_5$Si$_3$, known for being hydrogen (H) storage materials, are drawing attention as candidates for electrides in which anions are substituted by unbound electrons. It is inferred from a muon…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
The geometry of electronic bands in a solid can drastically alter single-particle charge and spin transport. We show here that collective optical excitations arising from Coulomb interactions also exhibit unique signatures of Berry…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…