Related papers: First-principles calculation of electroacoustic pr…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
The ongoing search for new piezoelectric materials offering adequate balance between piezoelectric response and other application-relevant properties has lead to the investigation of various alloy systems. In this work we study the alloy of…
We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride. Our calculations utilized a local density approximation (LDA) potential and the linear combination…
The incorporation of rare-earth elements in wurtzite nitride semiconductors, e.g., scandium alloyed aluminum nitride (ScAlN), promises dramatically enhanced piezoelectric responses, critical to a broad range of acoustic, electronic,…
The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc$_x$Al$_{1-x}$N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…
Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate…
In this work, we demonstrate the first single-crystal aluminum nitride (AlN) wafer-based thickness-extensional (TE) mode bulk acoustic resonator for piezoelectric power conversion. The device exhibits a high series resonance 3-dB quality…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
Aluminum scandium nitride (AlScN) has emerged as a highly promising material for high-temperature applications due to its robust piezoelectric, ferroelectric, and dielectric properties. This study investigates the behavior of Al0.7Sc0.3N…
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
Nanomechanical resonators with high quality factors (\Qm{}) enable mechanics-based quantum technologies, in particular quantum sensing and quantum transduction. High-\Qm{} nanomechanical resonators in the kHz to MHz frequency range can be…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
Piezoelectric and ferroelectric wurtzite are promising to reshape modern microelectronics because they can be easily integrated with mainstream semiconductor technology. Sc doped AlN (Al$_{1-x}$Sc$_x$N) has attracted much attention for its…
An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on…
Ferroelectricity enables key integrated technologies from non-volatile memory to precision ultrasound. Wurtzite ferroelectric Al1-xScxN has recently attracted attention because of its robust ferroelectricity and Si process compatibility in…