论文标题
对电子和磁性结构以及硼亚硝酸盐b $ _ {13} $ n $ _2 $的第一原理研究
First-principles studies of the electronic and magnetic structures and bonding properties of boron subnitride B$_{13}$N$_2$
论文作者
论文摘要
菱形b $ _ {12} $单位被视为主机矩阵嵌入元素的线性三原子布置（e），导致具有b $ _ {12} $ {e-e-e-e-e-e-e}的相对较大的富含硼的化合物家族。目前的工作重点介绍了Boron subnitride，b $ _ {13} $ n $ _2 $，我们在当前上下文中以b $ _ {12} $ {n-b-n}表示。在建立良好的量子密度功能理论（DFT）中，提供了对其电子特性的完整研究。鉴于在简单化合物中的存在，例如叠氮化钠nan $ _3 $，即Na $^i $ {n-n-n-n}和Calanamide，Ca $^{ii} $ {n-c-n}，我们与我们建立了SC $^{iii II} $ {iii} $ {iii} $ {iii II} $ {iii} $ {n-c-n} b $ _ {12} $ {n-b-n}。 SCBN $ _2 $计算为具有内聚作用，并具有从SCIII中隔离的N-B-N，DB-N =1.33Å。在b $ _ {12} $ {n-b-n}中，由于N与两个B12 Boron子结构之一的键合成，因此确定了细长的DB-N =1.43Å，B1与“ 3B ... N-B ... N-B ... N-B-N ... 3B”形成，类似于磁性不稳定。自旋极化（SP）计算导致中央硼上磁化的发作，M = 1 $μ_b$在稳定的半磁基态在稳定的半磁基态中，从状态的电子密度（DOS）观察到。在非自旋偏振（NSP）和自旋极化稳定后，在M（v）图的广泛体积上稳定后一种构型，并以总能量和计算为支持。通过电荷密度（总和磁）以及电子定位函数（ELF）给出进一步说明的结果。
Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses on boron subnitride, B$_{13}$N$_2$ that we express in present context as B$_{12}${N-B-N}. Within well established quantum density functional theory (DFT) a full study of its electronic properties is provided. Also linear triatomic arrangements in view of the existence in simple compounds such as sodium azide NaN$_3$, i.e., Na$^I${N-N-N} and calcium cyanamide, Ca$^{II}${N-C-N}, we devised Sc$^{III}${N-B-N} to establish comparison with B$_{12}${N-B-N}. ScBN$_2$ is calculated to be cohesive and possessing N-B-N isolated from ScIII with dB-N = 1.33 Å. In B$_{12}${N-B-N} an elongated dB-N=1.43 Å is identified due to the bonding of N with one of the two B12 boron substructures, B1 with the formation of "3B...N-B-N...3B"-like complex accompanied by a magnetic instability. Spin polarized (SP) calculations led to the onset of magnetization on central boron with M=1 $μ_B$ in a stable half-ferromagnetic ground state observed from the electronic density of states (DOS). The results are backed with total energy and calculations in both non-spin-polarized (NSP) and spin-polarized stabilizing the latter configuration over a broad range of volumes from M(V) plots. Further illustrative results are given with the charge densities (total and magnetic) and electron localization function (ELF).
