相关论文: Charge-transfer effect on local lattice distortion…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
We have performed powder neutron diffraction on $^7$Li-enriched sample of LiMn$_2$O$_4$ at 300 K. The crystal structure determined by Rietveld analysis is a cubic spinel with space group of $Fd\bar{3}m$ in which all Mn atoms are…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
The deviation of positions of atoms from their ideal lattice sites in crystalline solid state systems causes distortion and can lead to variation in structural [1] and functional properties [2]. Distortion in molecular systems has been…
Lattice Parameter is an important material feature in High Entropy Alloy (HEA) Design. Vegards Law is typically used to estimate lattice parameters but is often inaccurate for metal alloys due to an inability to account for charge transfer…
Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…
The combined HERA data for the inclusive deep inelastic scattering (DIS) cross sections for the momentum transfer $Q^2 > 1$ GeV$^2$ are fitted within the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) framework at next-to-leading order…
In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs),…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…
Equiatomic TaNbHfZr refractory high-entropy alloys (HEAs) were synthesized by arc-melting. The HEAs were annealed at 1800{\deg}C for different times, at maximum up to 8 days. Their on average body-centered cubic (bcc), solid-solution…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio…
Recently synthesized Rh-Ni trinuclear complexes hexacoordinated with sulfur ions, 3-aminopropanethiolate (apt) metalloligand [Ni{Rh(apt)$_{3}$}$_{2}$](NO$_{3}$)$_{n}$ ($n$ = 2, 3, 4), are found to be chemically interconvertible between the…
High entropy alloys (HEAs) are single phase crystals that consist of random solid solutions of multiple elements in approximately equal proportions. This class of novel materials have exhibited superb mechanical properties, such as high…
High-entropy alloys (HEAs) and their corresponding high-entropy hydrides are new potential candidates for negative electrode materials of nickel-metal hydride (Ni-MH) batteries. This study investigates the cyclic electrochemical hydrogen…
The first measurement of diffractive scattering of quasi-real photons with large momentum transfer is made using the H1 detector at HERA. Single differential cross sections are measured as a function of W, the incident photon-proton centre…
A classical model for the lattice distortions of $\lax$ is derived and, in a mean field approximation, solved. The model is based on previous work by Kanamori and involves localized Mn d-electrons (which induce tetragonal distortions of the…
In functional materials like thermoelectric materials and superconductors, the interplay between functionality, electronic structure, and phonon characteristics is one of the key factors to improve functionality and to understand the…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
We analyze the impact of the lattice geometry on the thermodynamic transition to magnetically ordered phases in strongly interacting electron systems for various Bravais lattices in three and four dimensions, including both local and…