# All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA

@article{Robles2001AllelectronAP, title={All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA}, author={Roberto Robles and J. Izquierdo and Andr{\'e}s Vega and Luis C. Balb{\'a}s}, journal={Physical Review B}, year={2001}, volume={63}, pages={172406} }

The spin-polarization at the V(001) surface has been studied by using different local [local spin-density approximation (LSDA)] and semilocal [generalized gradient approximation (GGA]) approximations to the exchange-correlation potential of DFT within two ab initio methods: the all-electron tight-binding linear muffin-tin orbital atomic-sphere approximation and the pseudopotential linear combination of atomic orbitals code SIESTA (Spanish initiative for electronic simulations with thousands of… Expand

#### 34 Citations

Is the vanadium(001) surface magnetic? Pseudopotential toward all-electron calculations

- Chemistry
- 2003

The spin polarization of the vanadium(001) surface is studied by means of first-principles generalized gradient approximation (GGA) calculations within the linear combination of atomic orbitals… Expand

Predicting magnetic quenching at the V(001) surface with spin-dependent pseudopotentials

- Physics, Chemistry
- 2004

Both experimentally [R.L. Fink et al., Phys. Rev. B 41, 10 175 (1990)] and using all-electron density-functional theory (DFT) method, the V(001) surface exhibits little or no magnetization. Very… Expand

Chapter 8 - Spin-polarised surfaces: Current state of Density Functional Theory investigations

- Chemistry, Physics
- 2004

This chapter summarizes the findings of recent periodic density functional theory (DFT) calculations on spin-polarised surfaces and places these in the context of what are often limited and… Expand

Multilayer relaxation and search for ferromagnetic order at the (100) surface of bulk paramagnetic vanadium

- Physics
- 2007

Low-energy-electron-diffraction (LEED) intensity measurements and multiple-scattering analysis for V(100), supported by accurate characterization of surface impurity concentrations based on… Expand

Magnetic states for V(001) bcc surface: An ab initio study

- Chemistry
- 2009

Recent magneto-optical kerr effect and low energy electron diffraction experiments on V(001) surface probed the existence of surface magnetism. Following these experiments the authors performed an ab… Expand

Electronic structure calculations of low-dimensional transition metals

- Physics
- 2003

Publisher Summary This chapter discusses the state of the art in the electronic and magnetic calculations of low-dimensional transition metals. It discusses several aspects of electronic structure… Expand

A DFT study of substrate effect on the magnetism of V(001) surface

- Chemistry
- 2011

Abstract The effect of isoelectric transition metals (TM) Nb and Ta on the magnetism of the V(001) surface is investigated from first principles using Density functional theory (DFT), with the… Expand

Magnetic ordering of Vn/Mo(001) systems: Ab-initio calculations

- Chemistry
- 2007

Abstract A density-functional theory (DFT) study is performed using a full-potential linearized-augmented-plane-waves (FP-LAPW) method to investigate the magnetic structure of vanadium–molybdenum… Expand

Antiferromagnetic polarization at Mn/V(001) interfaces

- Materials Science
- 2004

The magnetic map of a few Mn monolayers on V(001 substrates is investigated by ab initio density-functional theory within a generalized gradient approximation. We have found that a perfect… Expand

Magnetization of the unsegregated and segregated (100) surface of MoV

- Materials Science, Chemistry
- 2003

The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in… Expand

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