Related papers: Theoretical study of metal borides stability
Transition metal dichalcogenides (TMDs) constitute an intriguing platform for studying charge-ordered states including conventional and generalized Wigner crystals as well as Mott insulating states. In this work, we combine a phonon mode…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Applying semi-analytical models of nonideal plasma, we evaluate the behavior of the metallic phase in metal-ammonia solutions (MAS). This behavior is mainly controlled by the degenerate electron gas, which remains stable down to 5 MPM due…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
Understanding water-metal interactions is central to disciplines spanning catalysis, electrochemistry, and atmospheric science. Monolayer ice phases are well established on hydrophilic surfaces, where strong water-substrate interactions…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
We proposed a new method for synthesis of metal polyhydrides via high-pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells. Within this approach, we synthesized molecular semiconducting cesium ($\textit…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended…
First-principles density-functional-theory calculations show that compression of alkali metals stabilizes open structures with localized interstitial electrons which may exhibit a Stoner-type instability towards ferromagnetism. We find…
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase…
Metallic phases have been observed in several disordered two dimensional (2d) systems, including thin films near superconductor-insulator transitions and quantum Hall systems near plateau transitions. The existence of 2d metallic phases at…
In recent work it was shown that new anisotropic p-wave states of superfluid 3He can be stabilized within high porosity silica aerogel under uniform positive strain [1]. In contrast, the equilibrium phase in an unstrained aerogel, is the…
We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (alpha-As2S3), aka mineral orpiment, under compression. X-ray diffraction and Raman…