Related papers: Polytypism in LaOBiS2-type compounds based on diff…
Recent ARPES measurements [Phys. Rev. B 92, 041113 (2015)] have confirmed the one-dimensional character of the electronic structure of CeO0.5F0.5BiS2, a representative of BiS2-based superconductors. In addition, several members of this…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
In this work, the potential to exploit Aurivillius higher order composition (n=6) given by Bi4Ti3O12-3BiFeO3 as single phase and high temperature magnetoelectric materials are well explored by elaborately studying the concerned structure…
The emergence of unconventional superconductivity is generally considered to be related to spin fluctuations. Unveiling the intriguing behaviors of spin fluctuations in parent compounds with layered transition-metal ions may shed light on…
In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate…
We have synthesized a new layered oxychalcogenide La2O2Bi3AgS6. From synchrotron X-ray diffraction and Rietveld refinement, the crystal structure of La2O2Bi3AgS6 was refined using a model of the P4/nmm space group with a = 4.0644(1) {\AA}…
Decomposition of superconductors sometimes becomes crucial when studying essential physical properties of the superconductors. For example, the cuprate superconductor YBa2Cu3O7-d decomposes by long-time air exposure. In this study, we…
One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…
A previously unreported layered spin 1/2 triangular lattice polymorph of TiI3 is described, synthesized under 6 GPa of applied pressure at 900 C, but stable at atmospheric pressure. This air-sensitive material has a CdI2-type layered…
The mechanism responsible for the extraordinary interface conductivity of LaAlO$_{3}$ on SrTiO$_{3}$ and its insulator-metal transition remains controversial. Here, using density functional theory calculations, we establish a comprehensive…
We have investigated the crystal structure and physical properties of LaO1-xFxBiSSe to reveal the intrinsic superconductivity phase diagram of the BiCh2-based layered compound family. From synchrotron X-ray diffraction and Rietveld…
We use the LDA+U approach to search for possible ordered ground states of LaSrCoO$_4$. We find a staggered arrangement of magnetic multipoles to be stable over a broad range of Co $3d$ interaction parameters. This ordered state can be…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
Polycrystalline La and Ti co-substituted ceramics were synthesized by the tartaric acid modified sol-gel technique. It was observed that the co-substitution of La & Ti at Bi & Fe sites in BiFeO3 suppress the impurity phase formation which…
We studied Gr\"uneisen parameter ({\gamma}G) to investigate lattice anharmonicity in a layered BiS2-based superconductor system REO1-xFxBiS2 (RE = La, Ce, Pr, Nd), where in-plane chemical pressure was tuned by substituting the RE elements.…
BaBiO3 is a prototype ``charge ordering system'' forming interpenetrating sublattices with nominal valence Bi(3+) and Bi(5+). It can also be regarded as a three-dimensional version of a Peierls insulator, the insulating gap being a…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
Compared to electronic phase transitions, structural phase transitions of crystals are challenging to control due to the energy cost of breaking dense solid bonds. Recently, however, electric field switching of stacking configuration…
Structural changes of Li2C2 under pressure were studied by synchrotron x-ray diffraction in a diamond anvil cell under hydrostatic conditions and by using evolutionary search methodology for crystal structure prediction. We show that the…
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are…