Related papers: Large-scale atomistic density functional theory ca…

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Spin and isospin are essential degrees of freedom in nuclear systems, and the relevant studies on their properties play important roles not only in nuclear physics but also in nuclear astrophysics, particle physics, and so on. In this…

Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…

We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…

The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with…

Phosphorus donor impurities in silicon are a promising candidate for solid-state quantum computing due to their exceptionally long coherence times and high fidelities. However, individual addressability of exchange coupled donor qubits with…

We propose a strategy to make phosphorus nanotubes from two well-known phosphorus allotropes: violet phosphorus and fibrous red phosphorus. First-principles calculations show that doping with sulfur dissociates the covalent bonds between…

Substitutional donor atoms in silicon are promising qubits for quantum computation with extremely long relaxation and dephasing times demonstrated. One of the critical challenges of scaling these systems is determining inter-donor distances…

By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped…

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…

Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…

We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with…

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…

Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…

Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…

I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…