Related papers: Ab-initio study of structural, vibrational and opt…
CrN/MgO(111) multilayers modeled via \textit{ab initio} calculations give rise to nanoscale, scalable, spatially separated two-dimensional electron and hole gases (2DEG+2DHG), each confined to its own CrN interface. Due to the Cr $3d^3$…
Topological insulators represent a paradigm shift in surface physics. The most extensively studied Bi$_2$Se$_3$-type topological insulators exhibit layered structures, wherein neighboring layers are weakly bonded by van der Waals…
In the present work, authors focused on verifying structural and mechanical properties of Oxide Dispersed Strengthening (ODS) steels strengthened by three different types of refractory oxides submitted to ion-irradiation. Three materials…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
Phase transition materials are promising for realization of switchable optics. In this work, we show reflectance resonances in the near-infrared and long-wave infrared wavelengths in highly subwavelength partially oxidized Vanadium thin…
Atomic vibrations play a vital role in the functions of various physical, chemical, and biological systems. The vibrational properties and the specific heat of crystalline bulk materials are well described by Debye theory, which…
We study the chemical evolution of H2O:CO:NH3 ice mixtures irradiated with soft X-rays, in the range 250-1250 eV. We identify many nitrogen-bearing molecules such as e.g., OCN-, NH4+ , HNCO, CH3CN, HCONH2, and NH2COCONH2. Several infrared…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…
We supplement our previous observations of the shell effect in alkali-metal nanowires (Li, Na, K) with data extended to the heavy alkalis Rb and Cs. Our observations include: i) a non-monotonous dependence of conductance-histogram peak…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Band oscillator strengths for electronic transitions in CO were obtained at the Synchrotron Radiation Center of the University of Wisconsin-Madison. Our focus was on transitions that are observed in interstellar spectra with the Far…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
Methyl thionitrite CH$_3$SNO is an important model of S-nitrosated cysteine aminoacid residue (CysNO), a ubiquitous biological S-nitrosothiol (RSNO) involved in numerous physiological processes. Here, we report accurate structure and…
S-nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification that can alter the function of various proteins. The structural dynamics and vibrational spectroscopy of…
Nanometer-scale modulations can spontaneously emerge in complex materials when multiple degrees of freedom interact. Here we demonstrate that ferroelectric Sr$_{1-x}$Ca$_x$TiO$_3$ lies in close proximity to an incipient structurally…
In this paper we apply the methodology based on the analysis of changes in acoustic wave velocities under static stress for measurements of the third-order elastic moduli in three polystyrene-based nanocomposites with different fillers:…
The two-dimensional molecular conductor $\kappa$-(BETS)$_2$Mn[N(CN)$_2$]$_3$ undergoes a sharp metal-to-insulator phase transition at $T_{\rm MI}\approx$ 21 K, which has been under scrutiny for many years. We have performed comprehensive…