相关论文: First Principles Study of SnO Under High Pressure
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
These proceedings describe the physics goals and initial design for a new experiment: NuSOnG -- Neutrino Scattering On Glass. The design will yield about two orders of magnitude higher statistics than previous high energy neutrino…
The potential of silicon nanowires (SiNWs), (diameter < 10 nm) to transform into rigid bundle-like structures with distinct phonon confinement under high pressure (<= 15 GPa), instead of amorphising as per previous reports, is demonstrated…
We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation…
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are…
We study the physical properties of MnAs under strain by using accurate first-principles pseudopotential calculations. Our results provide new insight on the physics of strained multilayer that are grown epitaxially on different lattice…
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorous contin- uum description of the elastic response is…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
Supernova remnants (SNRs) exhibit varying degrees of anisotropy, which have been extensively modeled using numerical methods. We implement a technique to measure anisotropies in SNRs by calculating power spectra from their high-resolution…
In recent times, two dimensional (2D) ZnO has attracted a great attention in the field of nano-research due to its extraordinary electronic, thermal and optical properties. In this paper, we have explored the effects of halogen impurity…
Mechanical properties of a nanomechanical resonator have a significant impact on the performance of a resonant Nano-electromechanical system (NEMS) device. Here we study the mechanical properties of suspended membranes fabricated out of…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms. The mechanical and dynamical stabilities have been…
The loading of a granular material induces anisotropies of the particle arrangement (fabric) and of the material's strength, incremental stiffness, and permeability. Thirteen measures of fabric anisotropy are developed, which are arranged…
We propose intrinsic magnetism in nanosheets of SnO$_{2}$, based on first-principles calculations. The electronic structure and spin density reveal that $p$ orbitals of the oxygen atoms, surrounding Sn vacancies, have a non itinerant nature…