Related papers: Ionic Bonds Control Ferroelectric Behavior in Wurt…
Ferroelectric nitrides have emerged as promising semiconductor materials for modern electronics. However, their domain structures and associated properties are basically unknown, despite their potential to result in optimized or new…
Wurtzite Boron Nitride ($w$BN) is a wide band gap BN polymorph with peculiar mechanical properties (hardness and stiffness). After its first synthesis in 1963 as a transformation of hexagonal BN ($h$BN) under high temperature and pressure…
Through its dependence on low symmetry crystal phases, ferroelectricity is inherently a property tied to the lower temperature ranges of the phase diagram for a given material. This paper presents conclusive evidence that in the case of…
We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…
We resolve the microscopic mechanism of polarization switching in wurtzite ferroelectric AlScN by integrating advanced thin-film fabrication, ferroelectric switching dynamics characterizations, high-resolution scanning transmission electron…
ScxAl1-xN has emerged as a promising wurtzite-type ferroelectric material, where increasing the Sc composition reduces both the coercive field (Ec) and remanent polarization (Pr). This composition-dependent behavior is physically attributed…
The first epitaxial ferroelectric wurtzite film with clear polarization-electric field hysteresis behavior is presented. The coercive field of this epitaxial Al0.7Sc0.3N film on W/c-sapphire substrate is 0.4 +- 0.3 MV cm-1 (8 %) smaller…
Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
Accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in…
The discovery of ferroelectricity in wurtzite nitrides has paved the way for measuring and understanding spontaneous polarization in III-V semiconductors. However, the calculation of polarization effects at heterointerfaces - crucial for…
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and…
The spontaneous polarization of wurtzite III-V nitrides XN (X=Al, Ga, In) and II-VI oxides YO (Y=Be, Zn) is investigated via first-principles computational methods. The modern treatment defines this quantity as the polarization difference…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
Aluminum nitride is piezoelectric and exhibits spontaneous polarization along the $c$-axis, but the polarization cannot be switched by applying an electric field. Adding Sc to AlN enhances the piezoelectric properties, and can make the…
The integration of ferroelectric nitride thin films such as Al1-xScxN onto GaN templates could enable enhanced functionality in novel high-power transistors and memory devices. This requires a detailed understanding of the ferroelectric…
Recent progress in the understanding of the collective behavior of electrons and ions have revealed new types of ferroic orders beyond ferroelectricity and ferromagnetism, such as the ferroaxial state. The latter retains only rotational…
Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation…
Employing first-principles calculations we study the structural, electronic and magnetic properties of the [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x}$V$_x$]Si alloys. In their equilibrium rocksalt structure all alloys are non-magnetic. The…
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…