title: Ð Ð°ÑÑÑÑ Ð·Ð¾Ð½Ð½Ð¾Ð¹ ÑÑÑÑÐºÑÑÑÑ Ð¸ ÑÐ¸Ð·Ð¸ÑÐµÑÐºÐ¸Ñ ÑÐ²Ð¾Ð¹ÑÑÐ² ÐºÑÐ¸ÑÑÐ°Ð»Ð»Ð¾Ð² Ñ Ð¿Ð¾Ð¼Ð¾ÑÑÑ QUANTUM ESPRESSO
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Calculation of the electronic band structure and the physical properties of crystals using QUANTUM ESPRESSO
Creators: name: ÐÐ¾Ð»Ð´Ð°ÑÐ¾Ð², ÐÐ»ÑÑÑ
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2020
Subjects: ÑÐµÐ¾ÑÐ¸Ñ ÑÑÐ½ÐºÑÐ¸Ð¾Ð½Ð°Ð»Ð° Ð¿Ð»Ð¾ÑÐ½Ð¾ÑÑÐ¸
FeNi3
Ð¼Ð°Ð³Ð½Ð¸ÑÐ½ÑÐµ ÑÐ²Ð¾Ð¹ÑÑÐ²Ð° Ð¿Ð¾Ð²ÐµÑÑ Ð½Ð¾ÑÑÐ¸
Ð·Ð¾Ð½Ð½Ð°Ñ ÑÑÑÑÐºÑÑÑÐ°
density functional theory
crystalline surface
magnetic properties of a surface
band structure

description: ÐÐ°Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð¿Ð¾ÑÐ²ÑÑÐµÐ½Ð° ÑÐ°ÑÑÑÑÑ Ð·Ð¾Ð½Ð½Ð¾Ð¹ ÑÑÑÑÐºÑÑÑÑ Ð¸ Ð¼Ð°Ð³Ð½Ð¸ÑÐ½ÑÑ ÑÐ²Ð¾Ð¹ÑÑÐ² Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ FeNi3(110). ÐÑÑÐ¸ÑÐ»ÐµÐ½Ð¸Ñ Ð¿ÑÐ¾Ð²Ð¾Ð´Ð¸Ð»Ð¸ÑÑ Ð¿Ð¾ ÑÐµÐ¾ÑÐ¸Ð¸ ÑÑÐ½ÐºÑÐ¸Ð¾Ð½Ð°Ð»Ð° Ð¿Ð»Ð¾ÑÐ½Ð¾ÑÑÐ¸ Ñ Ð±Ð°Ð·Ð¸ÑÐ¾Ð¼ Ð¿Ð»Ð¾ÑÐºÐ¸Ñ Ð²Ð¾Ð»Ð½ Ð¸ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸ÐµÐ¼ Ð¿ÑÐµÐ²Ð´Ð¾Ð¿Ð¾ÑÐµÐ½ÑÐ¸Ð°Ð»Ð¾Ð² Ñ Ð¿Ð¾Ð¼Ð¾ÑÑÑ Ð¿Ð°ÐºÐµÑÐ° Ð¿ÑÐ¾Ð³ÑÐ°Ð¼Ð¼ PWscf Ð´Ð¸ÑÑÑÐ¸Ð±ÑÑÐ¸Ð²Ð° QUANTUM ESPRESSO. ÐÑÐ»Ð° Ð¿ÑÐ¾Ð²ÐµÐ´ÐµÐ½Ð° ÑÑÑÑÐºÑÑÑÐ½Ð°Ñ Ð¾Ð¿ÑÐ¸Ð¼Ð¸Ð·Ð°ÑÐ¸Ñ Ð¾Ð±ÑÑÐ¼Ð½Ð¾Ð³Ð¾ FeNi3 Ð¸ Ð¿Ð¾Ð»ÑÑÐµÐ½Ð° ÐµÐ³Ð¾ Ð¿Ð¾ÑÑÐ¾ÑÐ½Ð½Ð°Ñ ÑÐµÑÑÑÐºÐ¸. Ð¢Ð°ÐºÐ¶Ðµ Ð±ÑÐ»Ð° Ð¿Ð¾Ð»ÑÑÐµÐ½Ð° ÑÐ¿Ð¸Ð½-ÑÐ°Ð·ÑÐµÑÑÐ½Ð½Ð°Ñ Ð·Ð¾Ð½Ð½Ð°Ñ ÑÑÑÑÐºÑÑÑÐ° Ð¸ Ð¼Ð°Ð³Ð½Ð¸ÑÐ½ÑÐµ Ð¼Ð¾Ð¼ÐµÐ½ÑÑ Ð°ÑÐ¾Ð¼Ð¾Ð² FeNi3. ÐÑÐ»Ð° ÑÐ¾ÑÑÐ°Ð²Ð»ÐµÐ½Ð° Ð¿ÑÑÐ¸ÑÐ»Ð¾Ð¹Ð½Ð°Ñ Ð¼Ð¾Ð´ÐµÐ»Ñ Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ FeNi3(110) Ñ Ð²Ð°ÐºÑÑÐ¼Ð½ÑÐ¼ Ð·Ð°Ð·Ð¾ÑÐ¾Ð¼ Ð¸ Ð¿ÑÐ¾Ð²ÐµÐ´ÐµÐ½Ð° ÑÑÑÑÐºÑÑÑÐ½Ð°Ñ Ð¾Ð¿ÑÐ¸Ð¼Ð¸Ð·Ð°ÑÐ¸Ñ Ð´Ð»Ñ ÑÑÑÑ Ð²ÐµÑÑÐ½Ð¸Ñ Ð°ÑÐ¾Ð¼Ð½ÑÑ ÑÐ»Ð¾ÑÐ² Ð¼Ð¾Ð´ÐµÐ»Ð¸. Ð ÑÐµÐ·ÑÐ»ÑÑÐ°ÑÐµ Ð²ÑÑÐ¸ÑÐ»ÐµÐ½Ð¸Ð¹ Ð±ÑÐ»Ð° Ð¿Ð¾Ð»ÑÑÐµÐ½Ð° ÑÐ¿Ð¸Ð½-ÑÐ°Ð·ÑÐµÑÑÐ½Ð½Ð°Ñ Ð·Ð¾Ð½Ð½Ð°Ñ ÑÑÑÑÐºÑÑÑÐ° Ð¸ Ð¼Ð°Ð³Ð½Ð¸ÑÐ½ÑÐµ Ð¼Ð¾Ð¼ÐµÐ½ÑÑ Ð°ÑÐ¾Ð¼Ð¾Ð² Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ FeNi3(110) Ð¸ Ð±ÑÐ»Ð¾ ÑÑÑÐ°Ð½Ð¾Ð²Ð»ÐµÐ½Ð¾, ÑÑÐ¾ Ð°ÑÐ¾Ð¼Ñ Ð½Ð° Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ Ð¸Ð¼ÐµÑÑ Ð±Ð¾Ð»ÑÑÐ¸Ð¹ Ð¼Ð°Ð³Ð½Ð¸ÑÐ½ÑÐ¹ Ð¼Ð¾Ð¼ÐµÐ½Ñ, ÑÐµÐ¼ Ð² Ð¾Ð±ÑÑÐ¼Ðµ. ÐÐ¾Ð»ÑÑÐµÐ½Ð½ÑÐµ ÑÐµÐ·ÑÐ»ÑÑÐ°ÑÑ Ð¼Ð¾Ð³ÑÑ Ð±ÑÑÑ Ð¿Ð¾Ð»ÐµÐ·Ð½Ñ Ð´Ð»Ñ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ð¹ Ð² Ð¾Ð±Ð»Ð°ÑÑÐ¸ ÑÐ¿Ð¸Ð½ÑÑÐ¾Ð½Ð¸ÐºÐ¸. ÐÐ¾Ð»ÑÑÐµÐ½Ð½ÑÐµ ÑÐµÐ·ÑÐ»ÑÑÐ°ÑÑ Ð¼Ð¾Ð³ÑÑ Ð±ÑÑÑ Ð² Ð´Ð°Ð»ÑÐ½ÐµÐ¹ÑÐµÐ¼ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ñ Ð´Ð»Ñ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ ÑÐ²Ð¾Ð¹ÑÑÐ² Ð°Ð´ÑÐ¾ÑÐ±Ð¸ÑÐ¾Ð²Ð°Ð½Ð½ÑÑ Ð½Ð° Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ FeNi3(110) Ð°ÑÐ¾Ð¼Ð¾Ð².
description: The work is devoted to the ab initio density functional theory calculation of the electronic band structure and the magnetic properties of FeNi3(110) surface. The PWscf package of QUANTUM ESPRESSO distribution was used to carry out the calculations. The series of ârelaxâ type calculations was carried out in order to determine optimal lattice constant of bulk FeNi3. As a result, spin-resolved band structure and magnetic moments of the atoms were also obtained. The five-layer slab model of FeNi3(110) surface was constructed. The series of âvc-relaxâ type calculations with the two bottom atomic layers fixed in bulk positions was carried out in order to obtain optimized geometric structure of the three top atomic layers. As a result, spin-resolved band structure and magnetic moments of the FeNi3(110) surface atoms were obtained. Magnetic moments of the surface atoms were found to be greater than those of the atoms of bulk FeNi3. The obtained results may prove useful for the future research on spintronics. The obtained results can be used in the future to study magnetic properties of the atoms adsorbed on the FeNi3(110) surface.