Related papers: Mechanical Response of Pentadiamond: A DFT and Mol…
Using nonequilibrium computer simulations, we study the response of ferromagnetic nanofilaments, consisting of stabilized onedimensional chains of ferromagnetic nanoparticles, under external rotating magnetic fields. In difference with…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity, can be achieved in ceramics at high temperatures through…
To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal close-packed (hcp) yttrium, stable at ambient pressure and double hexagonal close-packed (dhcp)…
While the mechanical behavior of noble nanoporous metals has been the subject of numerous studies, less is known about their recently developed refractory-based counterparts. Here we report on the mechanical properties, deformation…
The theoretical discovery of new and stable 2D penta materials has stimulated the technological advancement due to the anticipated exotic properties of such structure, including the recent $\alpha$ phase and $\beta$ phase of penta-NiPS…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
Recently, a new two-dimensional carbon allotrope, named biphenylene network (BPN) was experimentally realized. The BPN structure is composed of four-, six-, and eight-membered rings of sp$^2$-hybridized carbon atoms. In this work, we…
Carbon, the basic building block of our universe, enjoys a vast number of allotropic structures. Owing to its bonding characteristic, most carbon allotropes possess the motif of hexagonal rings. Here, with first-principles calculations, we…
Strange metallicity is now a pseudonym for a novel metallic state exhibiting anomalous infra-red (branch-cut) continuum features in one and two particle responses. Here, we employ dynamical mean-field theory (DMFT) using very…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…
We combine density functional theory within the local density approximation, the quasiharmonic approximation, and vibrational density of states to calculate single crystal elastic constants, and bulk and shear moduli of diamond at…
The interface between a ferromagnetic metal and an organic molecular semiconductor, commonly referred to as a spinterface, is an important component for advancing spintronic technologies. Hybridization of the ferromagnetic-metal surface d…
We report on the high-pressure optical and mechanical properties of penta-twinned gold nanoparticles (PT-AuNPs) of different geometries: decahedra, rods and bipyramids. Our results show that, unlike single-crystal (SC-AuNPs), PT-AuNPs…
We present electrical resistance measurements of elemental yttrium on bulk and film samples, and both exhibit superconductivity at very high pressures. We show that the pressure dependence of the superconducting transition temperature above…
We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in…
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…
We report temperature dependent ac susceptibility ($\chi$) measurements on a high quality single crystal of Tb$_2$PdSi$_3$, crystallizing in a AlB$_2$-derived hexagonal structure. This compound is found to exhibit features attributable to…