相关论文: New ZrB$_2$ polymorphs: First-principles calculati…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
Lead zirconate (PbZrO$_3$) is considered the prototypical antiferroelectric material with an antipolar ground state. Yet, several experimental and theoretical works hint at a partially polar behaviour in this compound, indicating that the…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
Diffusion couples Zn/CuxTiy were prepared by the melting contact method and then annealed at 663K for various times. Using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), we discovered 7 new systems, i.e.…
Highly dense MgB2 policrystalline bulk materials, obtained by reactive liquid infiltration, have been characterized in their superconducting transport and magnetic properties in magnetic field and in a temperature range of interest for the…
A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
Neutron diffraction measurements have been performed on the cubic compound PrPb3 in a [001] magnetic field to examine the quadrupolar ordering. Antiferromagnetic components with q=(1/2+-d 1/2 0), (1/2 1/2+-d 0) (d~1/8) are observed below…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
Rhombohedral dense forms of carbon, rh-C2 (or hexagonal h-C6), and boron nitride, rh-BN (or hexagonal h-B3N3), are derived from rhombohedral 3R graphite based on original crystal chemistry scheme backed with full cell geometry optimization…
Recently the Belle collaboration discovered two resonances, Zb(10610) and Zb(10650), that lie very close to the B\bar{B}^* and B^*\bar{B}^* thresholds, respectively. It is natural to suppose that these are molecular states of bottom and…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…
Theoretical predictions of pressure-induced phase transformations often become long-standing enigmas because of limitations of contemporary available experimental possibilities. Hitherto the existence of a non-icosahedral boron allotrope…
This article is a first step in the study of equations in periodic groups. As an application, we study the structure of periodic quotients of hyperbolic groups. We investigate for instance the Hopf and co-Hopf properties, the isomorphism…
We have investigated the superconducting properties in a single crystal of a new superconductor Pb$_{2}$Pd via various techniques including magnetization, AC transport, transverse field muon spin rotation and relaxation (TF-$\mu$SR), and…
Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…
Nelson et al. [Phys. Rev. B 95, 054118 (2017)] recently have reported first-principles calculations on the behaviour of group-II difluorides (BeF$_{2}$, MgF$_{2}$, and CaF$_{2}$) under high-pressure and low- and high-temperature conditions.…
Relativistic Brueckner-Hartree-Fock (RBHF) theory in the full Dirac space allows one to determine uniquely the momentum dependence of scalar and vector components of the single-particle potentials. In order to extend this new method from…