相关论文: High-pressure phase relations in Zn2SiO4 system: A…

The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…

Recently topologically non-trivial phases have been identified in few time-reversal invariant systems that lack of inversion symmetry. Using density functional theory based first-principles calculations, we report a strong topologically…

In the Li1-xNaxNiO2 solid solutions three different single phase regions exist: for x > 0.9, forx = 0.7 and for x < 0.3. Although the intermediate compound does not show the cooperative Jahn-Teller transition of NaNiO2, its magnetic…

The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…

Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…

In free fermion systems with given symmetry and dimension, the possible topological phases are labeled by elements of only three types of Abelian groups, Z_1, Z_2, or Z. For example non-interacting 1D fermionic superconducting phases with…

The $J_1-J_2$ spin chain model with nearest neighbor $J_1$ and next nearest neighbor anti-ferromagnetic $J_2$ interaction is one of the most popular frustrated magnetic models. This model system has been extensively studied theoretically…

Here we present an ab initio prediction of an order-disorder transition (ODT) from $I\bar{4}2d$-type to a Th$_3$P$_4$-type phase in the cation sublattices of Mg$_2$GeO$_4$, a post-post-perovskite (post-PPv) phase. This uncommon type of…

Based on a previously proposed thermodynamic analysis, we study the relative stabilities of five Si phases under uniaxial compression using ab initio methods. The five phases are diamond, beta-tin, sh, sc, and hcp structures. The possible…

We report a lattice dynamics study of relative stability of various phases of natural silicates MSiO4 (M=Zr, Hf, Th, U) as a function of pressure (P) and temperature (T), which is important in the context of their use in nuclear waste…

In this paper, we study phase structure of $Z_2$ lattice gauge theories that appear as an effective field theory describing low-energy properties of frustrated antiferromagnets in two dimensions. Spin operators are expressed in terms of…

A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…

We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (spinel structure). The calculations were performed using the DFT based ab initio…

We discuss theoretically phase transitions in frustrated antiferromagnets with biaxial anisotropy or dipolar forces in magnetic field applied along the easy axis at $T=0$. There are well-known sequences of phase transitions upon the field…

Recently, natural van der Waals heterostructures of (MnBi2Te4)m(Bi2Te3)n have been theoretically predicted and experimentally shown to host tunable magnetic properties and topologically nontrivial surface states. In this work, we…

Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…

We report a characterization of the high-pressure behavior of zinc-iodate, Zn(IO3)2. By the combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we have found evidence of two subtle isosymmetric structural…

The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…

The chromium spinels MgCr2O4 and ZnCr2O4 are prime examples of the highly frustrated pyrochlore lattice antiferromagnet. Experiment has carefully established that both materials, upon cooling, distort to lower symmetry and order…

We report a high-pressure study of monoclinic monazite-type SrCrO4 up to 26 GPa. Therein we combined x-ray diffraction, Raman and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase…