相关论文: Ab initio study on Quasi-Binary Acetonitriletriide…

We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb,…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…

Given renewed interest in the electronic properties of semimetallic compounds with varying degrees of spin orbit coupling we have grown single crystals of SrAgSb and SrAuSb, measured their temperature and field dependent electrical…

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…

By using the analytical coupled cluster method, the numerical exact diagonalization method, and the numerical density matrix renormalization group method, we investigated the properties of the one-dimensional sawtooth chain. The results of…

The basic and the charge density wave (CDW) structures of the monoclinic $NbS_3-II$ polymorph were studied by synchrotron x-ray diffraction, ab-initio calculation, simulation of electron diffraction patterns and by atomic-resolution…

Exploring the physics of low-dimensional spin systems and their pressure-driven electronic and magnetic transitions are thriving research field in modern condensed matter physics. In this context, recently antiferromagnetic Cr-based…

Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…

Single-crystal elastic moduli, Cij, and the B1-B2 phase transition of NaCl were investigated experimentally, using time-domain Brillouin scattering (TDBS), and theoretically, via density-functional-theory (DFT), to 41 GPa. Thus, we largely…

SrMnSb$_2$ is suggested to be a magnetic topological semimetal. It contains square, 2D Sb planes with non-symmorphic crystal symmetries that could protect band crossings, offering the possibility of a quasi-2D, robust Dirac semi-metal in…

The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…

We present an effective elastic theory which {\em quantitatively} describes the stripe phase of the two-dimensional electron gas in high Landau levels ($N\geq2$). The dynamical matrix is obtained with remarkably high precision from the…

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds AnSn3 (An=U, Np, Pu) by using a combination of the density…

We study the effects of quenched disorder on electrons in a 3D nodal-line semimetal. Disorder leads to significant renormalisations of the quasiparticle properties due to ultraviolet processes, i.e., processes of scattering in a large band…

The current investigation aims to study the ground-state properties of one of the most interesting isotopic chains in the periodic table, 94-168Sn, from the proton drip line to the neutron drip line by using the covariant density functional…

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…

The synthesis and crystallography, magnetic susceptibility chi, magnetization M, specific heat Cp, in-plane electrical resistivity rho and in-plane magnetic penetration depth measurements are reported for single crystals of APd2As2 (A = Ca,…