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The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Aluminum scandium nitride (AlScN) ferroelectrics are promising for next-generation non-volatile memory applications due to high remnant polarization compared with Pb(ZrxTi1-x)O3 and doped-HfO2 material systems, as well as their fast…
Theoretical, numerical and experimental results examining thermoviscous losses in sonic crystals are presented in this work, enabling the fabrication and characterization of an acoustic metamaterial absorber with complex-valued anisotropic…
First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…
The use of multifunctional composite materials adopting piezo-electric periodic cellular lattice structures with auxetic elastic behavior is a recent and promising solution in the design of piezoelectric sensors. In the present work,…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first time. These cubic compounds exhibit structural…
Orientation dependent electronic properties of wurtzite zinc oxide nanorods are characterized by aloof beam electron energy-loss spectroscopy (EELS) carried out in a scanning transmission electron microscope (STEM). The two key crystal…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
The wurtzite III-Nitrides family of semiconductors, which include the compounds GaN, InN, and AlN, along with their derivative ternary alloys, is highly priced for its wide range of bandgaps, lattice constant tunability, high breakdown…
First thermoelectric properties measurements on bulk nanostructured Ba8Ga16Ge30 clathrate-I are presented. A sol-gel-calcination route was developed for preparing amorphous nanosized precursor oxides. The further reduction of the oxides led…
Thin films of aluminum hafnium nitride (Al$_{1-x}$Hf$_{x}$N) were synthesized via reactive magnetron sputtering for Hf contents up to $x$ = 0.13. X-ray diffraction showed a single $c$-axis oriented wurtzite phase for all films. Hard X-ray…
The electronic structure and the anisotropy of the Al - N {\pi} and {\sigma} chemical bonding of wurtzite AlN has been investigated by bulk-sensitive total fluorescence yield absorption and soft x-ray emission spectroscopies. The measured N…
CdZnTe-based detectors are highly valued because of their high spectral resolution, which is an essential feature for nuclear medical imaging. However, this resolution is compromised when there are substantial defects in the CdZnTe…
High-Sc Al1-xScxN thin films are of tremendous interest because of their attractive piezoelectric and ferroelectric properties, but overall film quality and reproducibility are widely reported to suffer as x increases. In this study, we…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z= Al/Si) novel quaternary Heusler alloys. Y-type III atomic configuration is…
Using first-principles based Density Functional Theory (DFT), we have investigated the structural instabilities in the austenite phases of Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys (MSMA). A complete softening…